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SID7969296
ID: ALA1589562
Chembl Id: CHEMBL1589562
PubChem CID: 5309885
Max Phase: Preclinical
Molecular Formula: C15H18N4O
Molecular Weight: 270.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Cn1cc2c(n1)CCCC2)NCc1ccccn1
Standard InChI: InChI=1S/C15H18N4O/c20-15(17-9-13-6-3-4-8-16-13)11-19-10-12-5-1-2-7-14(12)18-19/h3-4,6,8,10H,1-2,5,7,9,11H2,(H,17,20)
Standard InChI Key: MGJALTNMTUIGRC-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: 270.34 | Molecular Weight (Monoisotopic): 270.1481 | AlogP: 1.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.03 | CX Basic pKa: 4.18 | CX LogP: 1.21 | CX LogD: 1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -2.28 |
References
| 1. PubChem BioAssay data set, |
