Drug · KRAS inhibitor · KRAS inhibitor · Sourced compound
Adagrasib structure · mechanism
PubChem CID 138611145. Molecular formula C32H35ClFN7O2. Independently assigned structure; reviewed 2026-10-08. Family grouping is editorial and does not establish shared activity.
Adagrasib 2D structure
- Role
- Drug
- Mechanism class
- KRAS inhibitor
- Aliases
- krazati, mrtx849
- InChIKey
PEMUGDMSUDYLHU-ZEQRLZLVSA-N
- Structure checked
- 2026-10-08
- Molecular formula
- C32H35ClFN7O2
- Structure source
- PubChem
- PubChem CID
- 138611145
- InChI Key
- PEMUGDMSUDYLHU-ZEQRLZLVSA-N
- FDA / EMA
- FDA
- ClinicalTrials.gov
- adagrasib KRAS
Read the two structures
Trace the connections between rings in adagrasib and compare them with sotorasib. Similar element labels do not establish the same ring arrangement or substitution positions. The fingerprint score summarizes overlap of encoded local atom environments, not a common synthetic origin.
| Observation | Adagrasib | Sotorasib |
|---|---|---|
| Acrylamide connectivity | 1 | 1 |
| Fluorine atoms | 1 | 2 |
| Chlorine atoms | 1 | 0 |
Connect the structural observations with the fingerprint result
The orange C=C–C(=O)–N connectivity occurs once in each molecule. Sotorasib has two fluorine atoms attached to aromatic rings; adagrasib has one fluorine attached to the highlighted unsaturated connection and also one chlorine atom. The location and neighbouring atom environments differ, not just the element counts. [Adagrasib] · [Sotorasib]
Sotorasib has 75 set fingerprint bits and adagrasib has 83. They share 21, so the union is 75 + 83 − 21 = 137 bits. The rounded result of 21/137 is 0.153. A small common motif can coexist with limited overlap across the complete fingerprint.
The result describes radius-2 local environments in this bit representation. We have not assigned individual bits to chemical groups, so the score cannot be decomposed into a numerical contribution from fluorine or chlorine. Biological binding and efficacy require separate experimental evidence.
Calculated structural similarity: 0.153 · Morgan radius 2 / 2048 bits · Tanimoto
Calculation: 21 / (83 + 75 − 21) = 21 / 137 ≈ 0.153. Set-bit counts are not counts of unique atoms or functional groups.
Query definitions and reproducibility
- Acrylamide connectivity:
C=CC(=O)N - Fluorine atoms:
[F] - Chlorine atoms:
[Cl]
RDKit 2025.03.4 · Matches with identical atom sets are counted once. Colours mark atoms and bonds matching selected queries, not a proven shared scaffold or synthesis route.
- Read elemental composition from the formulas.
- Trace ring and substituent connections in each drawing.
- Compare your observations with the fingerprint score calculated under identical settings.
- Check stereochemistry and the complete InChIKey in the source records.
The score is fingerprint overlap, not a percentage of efficacy or safety. RDKit
Structure-source check: 2026-10-08 / 2026-10-08 · Editorial update and calculation check: 2026-10-16
Download source structures, queries and bit counts for this comparison (JSON)
StructureMoa editorial · source review 2026-10-08
Molecular identity
Adagrasib: independently retrieved PubChem CID 138611145, formula C32H35ClFN7O2.
How to compare
Trace the connections between rings in adagrasib and compare them with sotorasib. Similar element labels do not establish the same ring arrangement or substitution positions. The fingerprint score summarizes overlap of encoded local atom environments, not a common synthetic origin.
Interpretation limits
The Morgan/Tanimoto score measures fingerprint overlap. It does not establish efficacy, safety, clinical superiority or full stereochemical identity.
SMILES
CN1CCC[C@H]1COC2=NC3=C(CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)C(=N2)N6CCN([C@H](C6)CC#N)C(=O)C(=C)FTags
Related compounds
Comparisons · briefs
External IDs · BioMoa
StructureMoa is a chemical-structure exploration tool. Structural similarity, clustering, and SAR relationships are intended for research exploration and do not establish shared potency, selectivity, safety, efficacy, or clinical performance.
Editorial responsibility and corrections
Operated and edited by the independent StructureMoa project. Explanations use AI assistance; structural identity and similarity are checked against source records and calculation tests. Molecular data and clinical or regulatory evidence have separate review scopes.
- Source structures
- PubChem · CID / SMILES / InChIKey
- Calculations and automated checks
- RDKit · Morgan / SMARTS
- Disclosed specialist review
- No separate external specialist review is disclosed. Passing automated tests is not specialist review of clinical claims.
For a correction, include the page URL, molecule name or CID, the field in question and a supporting source. Corrections are checked against sources, and the affected editorial update date is changed when a correction is published. [email protected]