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ID: ALA3213632
Max Phase: Preclinical
Molecular Formula: C18H18N4O
Molecular Weight: 306.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2nc(C)c(/C=N/Cc3ccncc3)c2O)cc1
Standard InChI: InChI=1S/C18H18N4O/c1-13-3-5-16(6-4-13)22-18(23)17(14(2)21-22)12-20-11-15-7-9-19-10-8-15/h3-10,12,23H,11H2,1-2H3/b20-12+
Standard InChI Key: LXHPKSMNGBUFMR-UDWIEESQSA-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 |
|---|
Properties
| Molecular Weight: 306.37 | Molecular Weight (Monoisotopic): 306.1481 | AlogP: 3.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.30 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.30 | CX Basic pKa: 5.00 | CX LogP: 2.58 | CX LogD: 1.45 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
