ID: ALA1471965
Chembl Id: CHEMBL1471965
PubChem CID: 5752007
Max Phase: Preclinical
Molecular Formula: C20H18N2OS2
Molecular Weight: 366.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(/C=C/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1
Standard InChI: InChI=1S/C20H18N2OS2/c1-21(2)16-13-11-15(12-14-16)7-6-10-18-19(23)22(20(24)25-18)17-8-4-3-5-9-17/h3-14H,1-2H3/b7-6+,18-10+
Standard InChI Key: FXTBDJDNPHEMMV-ZOQHSEBNSA-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: 366.51 | Molecular Weight (Monoisotopic): 366.0861 | AlogP: 4.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.82 | CX LogP: 5.26 | CX LogD: 5.26 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.46 |
| 1. PubChem BioAssay data set, |
Source(1):
