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ID: ALA3277934
Max Phase: Preclinical
Molecular Formula: C28H27ClN4O2
Molecular Weight: 450.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N=C(N)c1ccc(OCc2cccc(-c3cccc(COc4ccc(C(=N)N)cc4)c3)c2)cc1
Standard InChI: InChI=1S/C28H26N4O2.ClH/c29-27(30)21-7-11-25(12-8-21)33-17-19-3-1-5-23(15-19)24-6-2-4-20(16-24)18-34-26-13-9-22(10-14-26)28(31)32;/h1-16H,17-18H2,(H3,29,30)(H3,31,32);1H
Standard InChI Key: FFKCGSXLPKKZJA-UHFFFAOYSA-N
Associated Targets(Human)
Thrombin 11687 Activities
Plasma 7708 Activities
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Associated Targets(non-human)
Thrombin 1630 Activities
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Glandular kallikrein 81 Activities
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Molecule Features
| 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 |
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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Properties
| Molecular Weight: 450.54 | Molecular Weight (Monoisotopic): 450.2056 | AlogP: 5.08 | #Rotatable Bonds: 9 |
| Polar Surface Area: 118.20 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 12.12 | CX LogP: 4.60 | CX LogD: -0.23 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.21 | Np Likeness Score: -0.22 |
References
| 1. Geratz JD, Cheng MC, Tidwell RR.. (1976) Novel bis(benzamidino) compounds with an aromatic central link. Inhibitors of thrombin, pancreatic kallikrein, trypsin, and complement., 19 (5): [PMID:1271404] [10.1021/jm00227a011] |
Source
Source(1):