ID: ALA541383
Chembl Id: CHEMBL541383
PubChem CID: 44407751
Max Phase: Preclinical
Molecular Formula: C23H23Cl2FN4O4S
Molecular Weight: 504.97
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
Standard InChI: InChI=1S/C23H22ClFN4O4S.ClH/c1-13-2-8-19(29-34(32,33)20-9-7-16(24)10-18(20)25)22(31)17(13)11-21(30)28-12-14-3-5-15(6-4-14)23(26)27;/h2-10,29,31H,11-12H2,1H3,(H3,26,27)(H,28,30);1H
Standard InChI Key: PBIPYPNNELAWHC-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: 504.97 | Molecular Weight (Monoisotopic): 504.1034 | AlogP: 3.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 145.37 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.25 | CX Basic pKa: 11.47 | CX LogP: 3.51 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.18 | Np Likeness Score: -1.48 |
| 1. Hanessian S, Therrien E, van Otterlo WA, Bayrakdarian M, Nilsson I, Fjellström O, Xue Y.. (2006) Phenolic P2/P3 core motif as thrombin inhibitors--design, synthesis, and X-ray co-crystal structure., 16 (4): [PMID:16290930] [10.1016/j.bmcl.2005.10.082] |
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