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ID: ALA597704
Max Phase: Preclinical
Molecular Formula: C23H28Cl2N2O3
Molecular Weight: 451.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1
Standard InChI: InChI=1S/C23H28Cl2N2O3/c1-2-3-4-5-6-7-8-14-26-23(29)30-21-13-12-18(25)16-20(21)22(28)27-19-11-9-10-17(24)15-19/h9-13,15-16H,2-8,14H2,1H3,(H,26,29)(H,27,28)
Standard InChI Key: JPLWJNZANFHUMM-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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: 451.39 | Molecular Weight (Monoisotopic): 450.1477 | AlogP: 7.08 | #Rotatable Bonds: 11 |
| 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: 7.32 | CX LogD: 7.32 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -1.15 |
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):