ID: ALA1344122
Chembl Id: CHEMBL1344122
PubChem CID: 646795
Max Phase: Preclinical
Molecular Formula: C17H17BrN4O
Molecular Weight: 373.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1cc2c(nc1C)nc(C)n2Cc1ccc(Br)cc1
Standard InChI: InChI=1S/C17H17BrN4O/c1-10-15(21-12(3)23)8-16-17(19-10)20-11(2)22(16)9-13-4-6-14(18)7-5-13/h4-8H,9H2,1-3H3,(H,21,23)
Standard InChI Key: GDBFFIHZUWCWKU-UHFFFAOYSA-N
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| 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 |
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| Molecular Weight: 373.25 | Molecular Weight (Monoisotopic): 372.0586 | AlogP: 3.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.75 | CX Basic pKa: 3.38 | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.43 |
| 1. PubChem BioAssay data set, |
Source(1):
