ID: ALA1501053
Chembl Id: CHEMBL1501053
PubChem CID: 3239826
Max Phase: Preclinical
Molecular Formula: C20H17N5O3
Molecular Weight: 375.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1-c1nc(C(N)=O)c2nc(O)n(-c3cccc(C)c3)c2n1
Standard InChI: InChI=1S/C20H17N5O3/c1-11-6-5-7-12(10-11)25-19-16(23-20(25)27)15(17(21)26)22-18(24-19)13-8-3-4-9-14(13)28-2/h3-10H,1-2H3,(H2,21,26)(H,23,27)
Standard InChI Key: XKRGVSPNSYIMLG-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: 375.39 | Molecular Weight (Monoisotopic): 375.1331 | AlogP: 2.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.97 | CX Basic pKa: ┄ | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.29 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
