ID: ALA2153260
Chembl Id: CHEMBL2153260
PubChem CID: 16040153
Max Phase: Preclinical
Molecular Formula: C10H8N4O
Molecular Weight: 200.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc2c(-c3ccco3)nccc2[nH]1
Standard InChI: InChI=1S/C10H8N4O/c11-10-13-6-3-4-12-9(8(6)14-10)7-2-1-5-15-7/h1-5H,(H3,11,13,14)
Standard InChI Key: MJNLEGDDXDONRO-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: 200.20 | Molecular Weight (Monoisotopic): 200.0698 | AlogP: 1.80 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.97 | CX Basic pKa: 5.20 | CX LogP: 0.99 | CX LogD: 0.99 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.63 | Np Likeness Score: -0.82 |
| 1. Shengule SR, Loa-Kum-Cheung WL, Parish CR, Blairvacq M, Meijer L, Nakao Y, Karuso P.. (2011) A one-pot synthesis and biological activity of ageladine A and analogues., 54 (7): [PMID:21413800] [10.1021/jm200039m] |
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