ID: ALA2003668
Chembl Id: CHEMBL2003668
PubChem CID: 375916
Max Phase: Preclinical
Molecular Formula: C18H25ClN2S2
Molecular Weight: 332.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NC(CSSCC(N)Cc1ccccc1)Cc1ccccc1
Standard InChI: InChI=1S/C18H24N2S2.ClH/c19-17(11-15-7-3-1-4-8-15)13-21-22-14-18(20)12-16-9-5-2-6-10-16;/h1-10,17-18H,11-14,19-20H2;1H
Standard InChI Key: HCQNDWNOJPRYEJ-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: 332.54 | Molecular Weight (Monoisotopic): 332.1381 | AlogP: 3.51 | #Rotatable Bonds: 9 |
| Polar Surface Area: 52.04 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.78 | CX LogP: 3.39 | CX LogD: -0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: 0.06 |
| 1. PubChem BioAssay data set, |
Source(1):
