ID: ALA1433248
Chembl Id: CHEMBL1433248
Cas Number: 902948-40-7
PubChem CID: 9550704
Max Phase: Preclinical
Molecular Formula: C25H31N7O2
Molecular Weight: 461.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2nc(NCCCN3CCN(C)CC3)n3nc(-c4ccccc4)nc3c2cc1OC
Standard InChI: InChI=1S/C25H31N7O2/c1-30-12-14-31(15-13-30)11-7-10-26-25-27-20-17-22(34-3)21(33-2)16-19(20)24-28-23(29-32(24)25)18-8-5-4-6-9-18/h4-6,8-9,16-17H,7,10-15H2,1-3H3,(H,26,27)
Standard InChI Key: YWIIUUPOHMNMPC-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: 461.57 | Molecular Weight (Monoisotopic): 461.2539 | AlogP: 3.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 80.05 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.08 | CX LogP: 3.60 | CX LogD: 2.84 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -1.46 |
| 1. PubChem BioAssay data set, |
Source(1):
