ID: ALA1561549
Chembl Id: CHEMBL1561549
PubChem CID: 16331714
Max Phase: Preclinical
Molecular Formula: C18H22N4OS
Molecular Weight: 342.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(Sc1nnc(C2CC2)n1C)C(=O)Nc1ccc2c(c1)CCC2
Standard InChI: InChI=1S/C18H22N4OS/c1-11(24-18-21-20-16(22(18)2)13-6-7-13)17(23)19-15-9-8-12-4-3-5-14(12)10-15/h8-11,13H,3-7H2,1-2H3,(H,19,23)
Standard InChI Key: PPJKWSIOEGCVSC-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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 342.47 | Molecular Weight (Monoisotopic): 342.1514 | AlogP: 3.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.82 | CX Basic pKa: 2.03 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -2.20 |
| 1. PubChem BioAssay data set, |
Source(1):
