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SID47201311
ID: ALA1481947
Chembl Id: CHEMBL1481947
PubChem CID: 2214036
Max Phase: Preclinical
Molecular Formula: C16H21N7S
Molecular Weight: 343.46
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCN=C(S)N=C(NCc1cccnc1)Nc1nc(C)cc(C)n1
Standard InChI: InChI=1S/C16H21N7S/c1-4-18-16(24)23-14(19-10-13-6-5-7-17-9-13)22-15-20-11(2)8-12(3)21-15/h5-9H,4,10H2,1-3H3,(H3,18,19,20,21,22,23,24)
Standard InChI Key: YFYITDQGYDJPPU-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: 343.46 | Molecular Weight (Monoisotopic): 343.1579 | AlogP: 2.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.45 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.39 | CX Basic pKa: 5.52 | CX LogP: 2.32 | CX LogD: 1.58 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.45 | Np Likeness Score: -1.63 |
References
| 1. PubChem BioAssay data set, |
