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ID: ALA3277918
Max Phase: Preclinical
Molecular Formula: C22H23ClN4O2
Molecular Weight: 374.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3)cc2)cc1
Standard InChI: InChI=1S/C22H22N4O2.ClH/c23-21(24)17-5-9-19(10-6-17)27-13-15-1-2-16(4-3-15)14-28-20-11-7-18(8-12-20)22(25)26;/h1-12H,13-14H2,(H3,23,24)(H3,25,26);1H
Standard InChI Key: NJUFZVYTVXXRPN-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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Rattus norvegicus 775804 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: 374.44 | Molecular Weight (Monoisotopic): 374.1743 | AlogP: 3.41 | #Rotatable Bonds: 8 |
| Polar Surface Area: 118.20 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.12 | CX LogP: 2.95 | CX LogD: -1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -0.20 |
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):