ID: ALA1549804
Chembl Id: CHEMBL1549804
PubChem CID: 5422425
Max Phase: Preclinical
Molecular Formula: C18H15N5O2
Molecular Weight: 333.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc2nc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3nc2c1
Standard InChI: InChI=1S/C18H15N5O2/c19-12-6-7-13-14(10-12)21-16-15(20-13)17(24)23(18(25)22-16)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,19H2,(H,21,22,25)
Standard InChI Key: ZMBMJXIFWQQKQP-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: 333.35 | Molecular Weight (Monoisotopic): 333.1226 | AlogP: 1.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 106.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.87 | CX Basic pKa: 2.47 | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: -0.99 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
