ID: ALA1551015
Chembl Id: CHEMBL1551015
PubChem CID: 5308895
Max Phase: Preclinical
Molecular Formula: C19H17N3OS2
Molecular Weight: 367.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#CC1=C2SCN(Cc3ccccc3)CN2C(=O)CC1c1cccs1
Standard InChI: InChI=1S/C19H17N3OS2/c20-10-16-15(17-7-4-8-24-17)9-18(23)22-12-21(13-25-19(16)22)11-14-5-2-1-3-6-14/h1-8,15H,9,11-13H2
Standard InChI Key: BXISOPKQRATYMT-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: 367.50 | Molecular Weight (Monoisotopic): 367.0813 | AlogP: 3.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.78 | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: -1.86 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
