ID: ALA558235
Chembl Id: CHEMBL558235
PubChem CID: 44407832
Max Phase: Preclinical
Molecular Formula: C25H29ClN4O6S
Molecular Weight: 512.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2O)cc1OC.Cl
Standard InChI: InChI=1S/C25H28N4O6S.ClH/c1-15-4-10-20(29-36(32,33)18-9-11-21(34-2)22(12-18)35-3)24(31)19(15)13-23(30)28-14-16-5-7-17(8-6-16)25(26)27;/h4-12,29,31H,13-14H2,1-3H3,(H3,26,27)(H,28,30);1H
Standard InChI Key: ZRWDRDWMZSTISH-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: 512.59 | Molecular Weight (Monoisotopic): 512.1730 | AlogP: 2.66 | #Rotatable Bonds: 10 |
| Polar Surface Area: 163.83 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.23 | CX Basic pKa: 11.42 | CX LogP: 2.44 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.16 | Np Likeness Score: -0.98 |
| 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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