ID: ALA2153266
Chembl Id: CHEMBL2153266
PubChem CID: 52936347
Max Phase: Preclinical
Molecular Formula: C15H11N5
Molecular Weight: 261.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc2c(-c3cnc4ccccc4c3)nccc2[nH]1
Standard InChI: InChI=1S/C15H11N5/c16-15-19-12-5-6-17-13(14(12)20-15)10-7-9-3-1-2-4-11(9)18-8-10/h1-8H,(H3,16,19,20)
Standard InChI Key: IEJOMJUTRBOWNE-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: 261.29 | Molecular Weight (Monoisotopic): 261.1014 | AlogP: 2.76 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.22 | CX Basic pKa: 5.61 | CX LogP: 2.09 | CX LogD: 2.08 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.55 | Np Likeness Score: -0.58 |
| 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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