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ID: ALA611390
Max Phase: Preclinical
Molecular Formula: C20H22Cl2N2O3
Molecular Weight: 409.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1
Standard InChI: InChI=1S/C20H22Cl2N2O3/c1-2-3-4-5-11-23-20(26)27-18-10-9-15(22)13-17(18)19(25)24-16-8-6-7-14(21)12-16/h6-10,12-13H,2-5,11H2,1H3,(H,23,26)(H,24,25)
Standard InChI Key: FORDENPUNDZVOS-UHFFFAOYSA-N
Associated Targets(Human)
HCT-8 3484 Activities
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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Mycobacterium avium 4587 Activities
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Mycobacterium kansasii 6484 Activities
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Photosystem Q(B) protein 185 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: 409.31 | Molecular Weight (Monoisotopic): 408.1007 | AlogP: 5.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.96 | CX Basic pKa: | CX LogP: 5.98 | CX LogD: 5.98 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.27 |
References
| 1. Férriz JM, Vávrová K, Kunc F, Imramovský A, Stolaríková J, Vavríková E, Vinsová J.. (2010) Salicylanilide carbamates: antitubercular agents active against multidrug-resistant Mycobacterium tuberculosis strains., 18 (3): [PMID:20060303] [10.1016/j.bmc.2009.12.055] |
| 2. Imramovsky A, Pesko M, Ferriz JM, Kralova K, Vinsova J, Jampilek J.. (2011) Photosynthesis-Inhibiting efficiency of 4-chloro-2-(chlorophenylcarbamoyl)phenyl alkylcarbamates., 21 (15): [PMID:21724391] [10.1016/j.bmcl.2011.05.118] |
Source
Source(1):