ID: ALA509991
Chembl Id: CHEMBL509991
PubChem CID: 25099173
Max Phase: Preclinical
Molecular Formula: C18H18ClNO2S
Molecular Weight: 311.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c3ccsc3c2)cc1N.Cl
Standard InChI: InChI=1S/C18H17NO2S.ClH/c1-20-16-6-5-12(9-15(16)19)3-4-13-10-17(21-2)14-7-8-22-18(14)11-13;/h3-11H,19H2,1-2H3;1H/b4-3-;
Standard InChI Key: NHOUSLDMCXHZNL-LNKPDPKZSA-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: 311.41 | Molecular Weight (Monoisotopic): 311.0980 | AlogP: 4.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.10 | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.56 | Np Likeness Score: -0.24 |
| 1. Simoni D, Romagnoli R, Baruchello R, Rondanin R, Grisolia G, Eleopra M, Rizzi M, Tolomeo M, Giannini G, Alloatti D, Castorina M, Marcellini M, Pisano C.. (2008) Novel A-ring and B-ring modified combretastatin A-4 (CA-4) analogues endowed with interesting cytotoxic activity., 51 (19): [PMID:18783207] [10.1021/jm8005004] |
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