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ID: ALA3189092
Max Phase: Preclinical
Molecular Formula: C21H18F2N6
Molecular Weight: 392.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnc(-c2ccccc2C(F)F)nc1NCc1ccc(-n2ccnn2)cc1
Standard InChI: InChI=1S/C21H18F2N6/c1-14-12-24-21(18-5-3-2-4-17(18)19(22)23)27-20(14)25-13-15-6-8-16(9-7-15)29-11-10-26-28-29/h2-12,19H,13H2,1H3,(H,24,25,27)
Standard InChI Key: FTVAQPNJOHGXJS-UHFFFAOYSA-N
Associated Targets(Human)
USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (106 Activities)
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Associated Targets(non-human)
Liver microsome (4459 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 392.41 | Molecular Weight (Monoisotopic): 392.1561 | AlogP: 4.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.82 | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.59 |
References
| 1. PubChem BioAssay data set, |
| 2. Dexheimer TS, Rosenthal AS, Luci DK, Liang Q, Villamil MA, Chen J, Sun H, Kerns EH, Simeonov A, Jadhav A, Zhuang Z, Maloney DJ.. (2014) Synthesis and structure-activity relationship studies of N-benzyl-2-phenylpyrimidin-4-amine derivatives as potent USP1/UAF1 deubiquitinase inhibitors with anticancer activity against nonsmall cell lung cancer., 57 (19): [PMID:25229643] [10.1021/jm5010495] |
Source
Source(2):