ID: ALA2153265
Chembl Id: CHEMBL2153265
PubChem CID: 52936346
Max Phase: Preclinical
Molecular Formula: C11H9N5
Molecular Weight: 211.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc2c(-c3cccnc3)nccc2[nH]1
Standard InChI: InChI=1S/C11H9N5/c12-11-15-8-3-5-14-9(10(8)16-11)7-2-1-4-13-6-7/h1-6H,(H3,12,15,16)
Standard InChI Key: CRSRGBLNXLTDTJ-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 211.23 | Molecular Weight (Monoisotopic): 211.0858 | AlogP: 1.60 | #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: 5.60 | CX LogP: 0.71 | CX LogD: 0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.64 | Np Likeness Score: -0.67 |
| 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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