ID: ALA2133928
Chembl Id: CHEMBL2133928
PubChem CID: 49778739
Max Phase: Preclinical
Molecular Formula: C17H16N4OS
Molecular Weight: 324.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#Cc1cccc(Nc2nc(NCCOC)nc3ccsc23)c1
Standard InChI: InChI=1S/C17H16N4OS/c1-3-12-5-4-6-13(11-12)19-16-15-14(7-10-23-15)20-17(21-16)18-8-9-22-2/h1,4-7,10-11H,8-9H2,2H3,(H2,18,19,20,21)
Standard InChI Key: AHCXSQWJBDZNAH-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: 324.41 | Molecular Weight (Monoisotopic): 324.1045 | AlogP: 3.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.88 | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.54 | Np Likeness Score: -2.38 |
| 1. PubChem BioAssay data set, |
Source(1):
