ID: ALA1363796
Chembl Id: CHEMBL1363796
PubChem CID: 6824566
Max Phase: Preclinical
Molecular Formula: C23H21N3O2S
Molecular Weight: 403.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccccc1-n1c([S-])c(C(=O)Nc2ccc(C)cc2)[n+]2ccccc12
Standard InChI: InChI=1S/C23H21N3O2S/c1-3-28-19-9-5-4-8-18(19)26-20-10-6-7-15-25(20)21(23(26)29)22(27)24-17-13-11-16(2)12-14-17/h4-15H,3H2,1-2H3,(H-,24,27,29)
Standard InChI Key: PRTLNIMBZDDOAA-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: 403.51 | Molecular Weight (Monoisotopic): 403.1354 | AlogP: 4.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.36 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.60 | CX Basic pKa: ┄ | CX LogP: 2.34 | CX LogD: 5.11 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -1.11 |
| 1. PubChem BioAssay data set, |
Source(1):
