ID: ALA1347610
Chembl Id: CHEMBL1347610
PubChem CID: 1115796
Max Phase: Preclinical
Molecular Formula: C19H18N2O3S
Molecular Weight: 354.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-c2ccc(/C=C3\SC(N4CCOCC4)=NC3=O)o2)cc1
Standard InChI: InChI=1S/C19H18N2O3S/c1-13-2-4-14(5-3-13)16-7-6-15(24-16)12-17-18(22)20-19(25-17)21-8-10-23-11-9-21/h2-7,12H,8-11H2,1H3/b17-12-
Standard InChI Key: FMPMZUAARSQGKI-ATVHPVEESA-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: 354.43 | Molecular Weight (Monoisotopic): 354.1038 | AlogP: 3.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.76 |
| 1. PubChem BioAssay data set, |
Source(1):
