ID: ALA1390971
Chembl Id: CHEMBL1390971
PubChem CID: 839988
Max Phase: Preclinical
Molecular Formula: C18H16N4O2
Molecular Weight: 320.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn(C)c(C)c1N1C(=O)c2cccc3c(N)ccc(c23)C1=O
Standard InChI: InChI=1S/C18H16N4O2/c1-9-16(10(2)21(3)20-9)22-17(23)12-6-4-5-11-14(19)8-7-13(15(11)12)18(22)24/h4-8H,19H2,1-3H3
Standard InChI Key: OJJIQVMOZAXPHT-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: 320.35 | Molecular Weight (Monoisotopic): 320.1273 | AlogP: 2.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 81.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.89 | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.55 | Np Likeness Score: -1.00 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
