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ID: ALA1507695
Max Phase: Preclinical
Molecular Formula: C25H22FN7OS
Molecular Weight: 487.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(C)c1NC(=O)CSc1nc(-c2ccccc2F)nc2c1cnn2-c1ccccc1
Standard InChI: InChI=1S/C25H22FN7OS/c1-15-22(16(2)32(3)31-15)28-21(34)14-35-25-19-13-27-33(17-9-5-4-6-10-17)24(19)29-23(30-25)18-11-7-8-12-20(18)26/h4-13H,14H2,1-3H3,(H,28,34)
Standard InChI Key: XFTZNCHKSNCWNK-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Bcl-2-related protein A1 724 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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
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Properties
| Molecular Weight: 487.56 | Molecular Weight (Monoisotopic): 487.1591 | AlogP: 4.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.03 | CX Basic pKa: 2.91 | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.28 | Np Likeness Score: -2.55 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):