ID: ALA1403049
Chembl Id: CHEMBL1403049
PubChem CID: 20899308
Max Phase: Preclinical
Molecular Formula: C24H26N2O3S
Molecular Weight: 422.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C[S+]([O-])Cc2ccc(C(=O)N3CCN(c4ccccc4)CC3)o2)cc1
Standard InChI: InChI=1S/C24H26N2O3S/c1-19-7-9-20(10-8-19)17-30(28)18-22-11-12-23(29-22)24(27)26-15-13-25(14-16-26)21-5-3-2-4-6-21/h2-12H,13-18H2,1H3
Standard InChI Key: PWPZSGLFPSNDIY-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 422.55 | Molecular Weight (Monoisotopic): 422.1664 | AlogP: 4.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.42 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -1.20 |
| 1. PubChem BioAssay data set, |
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