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ID: ALA2287511
Max Phase: Preclinical
Molecular Formula: C17H15Cl3N2O3
Molecular Weight: 401.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C17H15Cl3N2O3/c1-2-7-21-17(24)25-15-6-3-10(18)8-12(15)16(23)22-11-4-5-13(19)14(20)9-11/h3-6,8-9H,2,7H2,1H3,(H,21,24)(H,22,23)
Standard InChI Key: NKPZBBDRVLRTLX-UHFFFAOYSA-N
Associated Targets(Human)
MONO-MAC-6 495 Activities
Associated Targets(non-human)
Photosystem Q(B) protein 185 Activities
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Mycobacteroides abscessus 2066 Activities
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Mycobacterium tuberculosis 203094 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: 401.68 | Molecular Weight (Monoisotopic): 400.0148 | AlogP: 5.40 | #Rotatable Bonds: 5 |
| 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: 13.87 | CX Basic pKa: | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.73 |
References
| 1. 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] |
| 2. Baranyai Z, Krátký M, Vinšová J, Szabó N, Senoner Z, Horváti K, Stolaříková J, Dávid S, Bősze S.. (2015) Combating highly resistant emerging pathogen Mycobacterium abscessus and Mycobacterium tuberculosis with novel salicylanilide esters and carbamates., 101 [PMID:26210507] [10.1016/j.ejmech.2015.07.001] |
Source
Source(1):