ID: ALA1510964
Chembl Id: CHEMBL1510964
PubChem CID: 3474949
Max Phase: Preclinical
Molecular Formula: C27H26N4O
Molecular Weight: 422.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1c(N2CCN(C(=O)c3ccccc3)CC2)nc(-c2ccccc2)c2c1CCCC2
Standard InChI: InChI=1S/C27H26N4O/c28-19-24-22-13-7-8-14-23(22)25(20-9-3-1-4-10-20)29-26(24)30-15-17-31(18-16-30)27(32)21-11-5-2-6-12-21/h1-6,9-12H,7-8,13-18H2
Standard InChI Key: VKFKKVREXJDUAG-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: 422.53 | Molecular Weight (Monoisotopic): 422.2107 | AlogP: 4.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.40 | CX LogP: 5.73 | CX LogD: 5.73 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.63 | Np Likeness Score: -1.40 |
| 1. PubChem BioAssay data set, |
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