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DDD00093605
ID: ALA5308308
Chembl Id: CHEMBL5308308
Max Phase: Preclinical
Molecular Formula: C11H12N2O3S3
Molecular Weight: 316.43
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(CNS(=O)(=O)c1cccs1)NCc1cccs1
Standard InChI: InChI=1S/C11H12N2O3S3/c14-10(12-7-9-3-1-5-17-9)8-13-19(15,16)11-4-2-6-18-11/h1-6,13H,7-8H2,(H,12,14)
Standard InChI Key: XCRNQWSSLKZJTF-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 316.43 | Molecular Weight (Monoisotopic): 316.0010 | AlogP: 1.40 | #Rotatable Bonds: 6 |
Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 8.77 | CX Basic pKa: ┄ | CX LogP: 1.28 | CX LogD: 1.27 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: -2.87 |
References
1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |