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ID: ALA3277935
Max Phase: Preclinical
Molecular Formula: C28H25Br2ClN4O2
Molecular Weight: 608.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N=C(N)c1ccc(OCc2cccc(-c3cccc(COc4ccc(C(=N)N)cc4Br)c3)c2)c(Br)c1
Standard InChI: InChI=1S/C28H24Br2N4O2.ClH/c29-23-13-21(27(31)32)7-9-25(23)35-15-17-3-1-5-19(11-17)20-6-2-4-18(12-20)16-36-26-10-8-22(28(33)34)14-24(26)30;/h1-14H,15-16H2,(H3,31,32)(H3,33,34);1H
Standard InChI Key: JESMXUYIYCTMNQ-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: 608.33 | Molecular Weight (Monoisotopic): 606.0266 | AlogP: 6.60 | #Rotatable Bonds: 9 |
| Polar Surface Area: 118.20 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 11.80 | CX LogP: 6.13 | CX LogD: 1.32 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: -0.28 |
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):