ID: ALA5274180
Chembl Id: CHEMBL5274180
Max Phase: Preclinical
Molecular Formula: C16H17N3O
Molecular Weight: 267.33
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(-c2cn3ccnc3c(=O)[nH]2)cc1
Standard InChI: InChI=1S/C16H17N3O/c1-16(2,3)12-6-4-11(5-7-12)13-10-19-9-8-17-14(19)15(20)18-13/h4-10H,1-3H3,(H,18,20)
Standard InChI Key: DRFQJTQSCKCDRF-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 267.33 | Molecular Weight (Monoisotopic): 267.1372 | AlogP: 2.99 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.08 | CX Basic pKa: ┄ | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -1.30 |
| 1. Buchstaller HP, Anlauf U, Dorsch D, Kögler S, Kuhn D, Lehmann M, Leuthner B, Lodholz S, Musil D, Radtki D, Rettig C, Ritzert C, Rohdich F, Schneider R, Wegener A, Weigt S, Wilkinson K, Esdar C.. (2021) Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models., 64 (14.0): [PMID:34255518] [10.1021/acs.jmedchem.1c00800] |
Source(1):
