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SID24795872
ID: ALA1402410
Chembl Id: CHEMBL1402410
Cas Number: 839685-49-3
PubChem CID: 2772176
Max Phase: Preclinical
Molecular Formula: C19H18N4O2
Molecular Weight: 334.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=Cc1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O
Standard InChI: InChI=1S/C19H18N4O2/c24-14-16-18(20-17-8-4-5-9-23(17)19(16)25)22-12-10-21(11-13-22)15-6-2-1-3-7-15/h1-9,14H,10-13H2
Standard InChI Key: VDONZZNIGLJOJG-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: 334.38 | Molecular Weight (Monoisotopic): 334.1430 | AlogP: 1.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.43 | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
