ID: ALA1503523
Chembl Id: CHEMBL1503523
PubChem CID: 1912988
Max Phase: Preclinical
Molecular Formula: C24H21N5O2
Molecular Weight: 411.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCc1ccccc1
Standard InChI: InChI=1S/C24H21N5O2/c25-22-20(24(30)26-15-17-9-6-14-31-17)21-23(28-19-11-5-4-10-18(19)27-21)29(22)13-12-16-7-2-1-3-8-16/h1-11,14H,12-13,15,25H2,(H,26,30)
Standard InChI Key: HXLPMYLLCVSUNV-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: 411.47 | Molecular Weight (Monoisotopic): 411.1695 | AlogP: 3.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.37 | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -1.53 |
| 1. PubChem BioAssay data set, |
Source(1):
