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SID24822619
ID: ALA1414069
Chembl Id: CHEMBL1414069
PubChem CID: 1160409
Max Phase: Preclinical
Molecular Formula: C15H16N4O
Molecular Weight: 268.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Nc1ccc(-c2nc3cc(N)ccc3n2CCO)cc1
Standard InChI: InChI=1S/C15H16N4O/c16-11-3-1-10(2-4-11)15-18-13-9-12(17)5-6-14(13)19(15)7-8-20/h1-6,9,20H,7-8,16-17H2
Standard InChI Key: DFMOWNVDYYEOBW-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 268.32 | Molecular Weight (Monoisotopic): 268.1324 | AlogP: 1.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.36 | CX LogP: 1.16 | CX LogD: 1.12 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: -1.01 |
References
| 1. PubChem BioAssay data set, |
| 2. Brogi S, Papazafiri P, Roussis V, Tafi A.. (2013) 3D-QSAR using pharmacophore-based alignment and virtual screening for discovery of novel MCF-7 cell line inhibitors., 67 [PMID:23880359] [10.1016/j.ejmech.2013.06.048] |
