ID: ALA1736757
Chembl Id: CHEMBL1736757
PubChem CID: 44246600
Max Phase: Preclinical
Molecular Formula: C16H18N6OS
Molecular Weight: 342.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1nc(N)nc2c1ncn2CC(=O)Nc1ccc(C)c(C)c1
Standard InChI: InChI=1S/C16H18N6OS/c1-9-4-5-11(6-10(9)2)19-12(23)7-22-8-18-13-14(22)20-16(17)21-15(13)24-3/h4-6,8H,7H2,1-3H3,(H,19,23)(H2,17,20,21)
Standard InChI Key: ZIZGTOKJEPSLSW-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 342.43 | Molecular Weight (Monoisotopic): 342.1263 | AlogP: 2.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.72 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.64 | CX Basic pKa: 5.30 | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -1.95 |
| 1. PubChem BioAssay data set, |
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