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ID: ALA3527578
Max Phase: Preclinical
Molecular Formula: C13H9Cl3N2O2
Molecular Weight: 331.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1O
Standard InChI: InChI=1S/C13H9Cl3N2O2/c14-7-1-3-8(4-2-7)17-13(20)18-11-5-9(15)10(16)6-12(11)19/h1-6,19H,(H2,17,18,20)
Standard InChI Key: JBDVVPPOIJMSRH-UHFFFAOYSA-N
Associated Targets(Human)
UDP-glucuronosyltransferase 1-10 257 Activities
UDP-glucuronosyltransferase 1-9 343 Activities
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UDP-glucuronosyltransferase 1-8 233 Activities
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UDP-glucuronosyltransferase 1-7 106 Activities
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UDP-glucuronosyltransferase 1-3 217 Activities
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UDP-glucuronosyltransferase 1-1 448 Activities
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Liver microsome 8277 Activities
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UDP-glucuronosyltransferase 2B17 197 Activities
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UDP-glucuronosyltransferase 2B15 172 Activities
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UDP-glucuronosyltransferase 2B7 787 Activities
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UDP-glucuronosyltransferase 1A4 288 Activities
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UDP-glucuronosyltransferase 1-6 221 Activities
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UDP-glucuronosyltransferase 2B4 139 Activities
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Associated Targets(non-human)
Liver microsome 4459 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: 331.59 | Molecular Weight (Monoisotopic): 329.9730 | AlogP: 5.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.55 | CX Basic pKa: | CX LogP: 4.63 | CX LogD: 4.40 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.49 |
References
| 1. Schebb NH, Franze B, Maul R, Ranganathan A, Hammock BD.. (2012) In vitro glucuronidation of the antibacterial triclocarban and its oxidative metabolites., 40 (1): [PMID:21953915] [10.1124/dmd.111.042283] |
Source
Source(1):