ID: ALA1906451
Chembl Id: CHEMBL1906451
PubChem CID: 16615986
Max Phase: Preclinical
Molecular Formula: C17H15ClFN3O4S3
Molecular Weight: 475.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1
Standard InChI: InChI=1S/C17H15ClFN3O4S3/c1-9-16(28-17(24)20-9)29(25,26)22-6-4-21(5-7-22)15(23)14-13(18)11-3-2-10(19)8-12(11)27-14/h2-3,8H,4-7H2,1H3,(H,20,24)
Standard InChI Key: VAMCQLMIOFWYCW-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: 475.98 | Molecular Weight (Monoisotopic): 474.9897 | AlogP: 2.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.18 | CX Basic pKa: ┄ | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -2.06 |
| 1. PubChem BioAssay data set, |
Source(1):
