ID: ALA599559

Max Phase: Preclinical

Molecular Formula: C16H14Cl2N2O3

Molecular Weight: 353.21

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1

Standard InChI:  InChI=1S/C16H14Cl2N2O3/c1-2-19-16(22)23-14-7-6-11(18)9-13(14)15(21)20-12-5-3-4-10(17)8-12/h3-9H,2H2,1H3,(H,19,22)(H,20,21)

Standard InChI Key:  TXFWUXRACNGVFA-UHFFFAOYSA-N

Associated Targets(non-human)

Mycobacterium tuberculosis 203094 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycobacterium avium 4587 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycobacterium kansasii 6484 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Photosystem Q(B) protein 185 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 353.21Molecular Weight (Monoisotopic): 352.0381AlogP: 4.35#Rotatable Bonds: 4
Polar Surface Area: 67.43Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.96CX Basic pKa: CX LogP: 4.13CX LogD: 4.13
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.86Np Likeness Score: -1.59

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