ID: ALA549946
Chembl Id: CHEMBL549946
PubChem CID: 44189943
Max Phase: Preclinical
Molecular Formula: C20H23NO3S2
Molecular Weight: 389.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1cccc2c1OCO2
Standard InChI: InChI=1S/C20H23NO3S2/c1-14(11-25-19-8-4-6-17-20(19)24-13-23-17)9-21-15-10-22-16-5-2-3-7-18(16)26-12-15/h2-8,14-15,21H,9-13H2,1H3/t14-,15+/m0/s1
Standard InChI Key: OWSJTLPCXYDYNN-LSDHHAIUSA-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: 389.54 | Molecular Weight (Monoisotopic): 389.1119 | AlogP: 4.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 39.72 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.33 | CX LogP: 4.20 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -0.27 |
| 1. Le Grand B, Pignier C, Létienne R, Colpaert F, Cuisiat F, Rolland F, Mas A, Borras M, Vacher B.. (2009) Na+ currents in cardioprotection: better to be late., 52 (14): [PMID:19514733] [10.1021/jm900296e] |
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