The store will not work correctly when cookies are disabled.
SID3714774
ID: ALA1485867
Chembl Id: CHEMBL1485867
PubChem CID: 2998946
Max Phase: Preclinical
Molecular Formula: C16H16ClN5O
Molecular Weight: 329.79
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccccc1NC1=NC(N)=NC(c2ccc(Cl)cc2)N1
Standard InChI: InChI=1S/C16H16ClN5O/c1-23-13-5-3-2-4-12(13)19-16-21-14(20-15(18)22-16)10-6-8-11(17)9-7-10/h2-9,14H,1H3,(H4,18,19,20,21,22)
Standard InChI Key: IBRLIXTUZIWJFZ-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: 329.79 | Molecular Weight (Monoisotopic): 329.1043 | AlogP: 2.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.63 | CX LogP: 3.11 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: -0.70 |
References
| 1. PubChem BioAssay data set, |
