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SID14730418
ID: ALA1386820
Chembl Id: CHEMBL1386820
PubChem CID: 739795
Max Phase: Preclinical
Molecular Formula: C15H20N4O
Molecular Weight: 272.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)COc1ccc(Cc2cnc(N)nc2N)cc1
Standard InChI: InChI=1S/C15H20N4O/c1-10(2)9-20-13-5-3-11(4-6-13)7-12-8-18-15(17)19-14(12)16/h3-6,8,10H,7,9H2,1-2H3,(H4,16,17,18,19)
Standard InChI Key: DNDUAVBKKLSDIM-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: 272.35 | Molecular Weight (Monoisotopic): 272.1637 | AlogP: 2.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.16 | CX LogP: 2.84 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -0.43 |
References
| 1. PubChem BioAssay data set, |
| 2. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
