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ID: ALA547724
Max Phase: Preclinical
Molecular Formula: C22H21ClI2N4O2
Molecular Weight: 626.24
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): TCMDC-131865 | TCMDC-131865
Synonyms from Alternative Forms(2):
Canonical SMILES: Cl.N=C(N)c1ccc(OCc2cccc(COc3ccc(C(=N)N)cc3I)c2)c(I)c1
Standard InChI: InChI=1S/C22H20I2N4O2.ClH/c23-17-9-15(21(25)26)4-6-19(17)29-11-13-2-1-3-14(8-13)12-30-20-7-5-16(22(27)28)10-18(20)24;/h1-10H,11-12H2,(H3,25,26)(H3,27,28);1H
Standard InChI Key: ZRKQZKKKWPVCES-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Plasma 7708 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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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: 626.24 | Molecular Weight (Monoisotopic): 625.9676 | AlogP: 4.62 | #Rotatable Bonds: 8 |
| 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: 11.82 | CX LogP: 4.81 | CX LogD: -0.01 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.17 | Np Likeness Score: -0.37 |
References
| 1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427] [10.1038/nature09107] |
| 2. 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(2):