ID: ALA4440559
Chembl Id: CHEMBL4440559
PubChem CID: 91824187
Max Phase: Preclinical
Molecular Formula: C17H10BrN5OS
Molecular Weight: 412.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Nc1nnc(-c2ccncc2)s1)c1cc(Br)nc2ccccc12
Standard InChI: InChI=1S/C17H10BrN5OS/c18-14-9-12(11-3-1-2-4-13(11)20-14)15(24)21-17-23-22-16(25-17)10-5-7-19-8-6-10/h1-9H,(H,21,23,24)
Standard InChI Key: OVJMRYRIGSDGGP-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 412.27 | Molecular Weight (Monoisotopic): 410.9789 | AlogP: 4.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.68 | CX Basic pKa: 2.98 | CX LogP: 3.46 | CX LogD: 3.29 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.99 |
| 1. (2015) Small molecule inhibitors of apobec3g and apobec3b, |
Source(1):
