ID: ALA1977838
Chembl Id: CHEMBL1977838
PubChem CID: 374124
Max Phase: Preclinical
Molecular Formula: C13H11N5O
Molecular Weight: 253.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(N)c(C#N)c2n(C)c3ncccc3n2c1=O
Standard InChI: InChI=1S/C13H11N5O/c1-7-10(15)8(6-14)12-17(2)11-9(4-3-5-16-11)18(12)13(7)19/h3-5H,15H2,1-2H3
Standard InChI Key: BLJVOKDPRPCTRV-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: 253.26 | Molecular Weight (Monoisotopic): 253.0964 | AlogP: 0.95 | #Rotatable Bonds: 0 |
| Polar Surface Area: 89.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.04 | CX LogP: 0.38 | CX LogD: 0.38 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.65 | Np Likeness Score: -1.06 |
| 1. PubChem BioAssay data set, |
Source(1):
