ID: ALA1328519
Chembl Id: CHEMBL1328519
PubChem CID: 4896058
Max Phase: Preclinical
Molecular Formula: C24H25N3O5S
Molecular Weight: 467.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(N2CSC3=C(C#N)C(c4cc(OC)ccc4OC)CC(=O)N3C2)c(OC)c1
Standard InChI: InChI=1S/C24H25N3O5S/c1-29-15-6-8-21(31-3)18(9-15)17-11-23(28)27-13-26(14-33-24(27)19(17)12-25)20-7-5-16(30-2)10-22(20)32-4/h5-10,17H,11,13-14H2,1-4H3
Standard InChI Key: YLLLUOOYAYWNBV-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: 467.55 | Molecular Weight (Monoisotopic): 467.1515 | AlogP: 3.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.26 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -1.06 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
