ID: ALA1535724
Chembl Id: CHEMBL1535724
PubChem CID: 1432818
Max Phase: Preclinical
Molecular Formula: C20H14N4S
Molecular Weight: 342.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccccc1CSc1ccc(-c2nc3ccccc3[nH]2)cn1
Standard InChI: InChI=1S/C20H14N4S/c21-11-14-5-1-2-6-16(14)13-25-19-10-9-15(12-22-19)20-23-17-7-3-4-8-18(17)24-20/h1-10,12H,13H2,(H,23,24)
Standard InChI Key: RTTVIJUSAPNIGU-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 |
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| Molecular Weight: 342.43 | Molecular Weight (Monoisotopic): 342.0939 | AlogP: 4.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.26 | CX Basic pKa: 4.94 | CX LogP: 4.77 | CX LogD: 4.76 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -1.81 |
| 1. PubChem BioAssay data set, |
Source(1):
