ID: ALA1607808
Chembl Id: CHEMBL1607808
PubChem CID: 4050278
Max Phase: Preclinical
Molecular Formula: C18H19N3O2S
Molecular Weight: 341.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
Standard InChI: InChI=1S/C18H19N3O2S/c1-3-10-19-18(23)20-12-8-9-16-14(11-12)21(2)17(22)13-6-4-5-7-15(13)24-16/h4-9,11H,3,10H2,1-2H3,(H2,19,20,23)
Standard InChI Key: VKOORRUUKPENHX-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: 341.44 | Molecular Weight (Monoisotopic): 341.1198 | AlogP: 3.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.25 | CX Basic pKa: ┄ | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.89 | Np Likeness Score: -1.85 |
| 1. PubChem BioAssay data set, |
Source(1):
