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(4-(3,4-Dichloro-5-methyl-1H-pyrrole-2-carboxamido)-2-isopropoxybenzoyl)glycine ID: ALA4159291
Chembl Id: CHEMBL4159291
PubChem CID: 145960107
Max Phase: Preclinical
Molecular Formula: C18H19Cl2N3O5
Molecular Weight: 428.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)c(OC(C)C)c2)c(Cl)c1Cl
Standard InChI: InChI=1S/C18H19Cl2N3O5/c1-8(2)28-12-6-10(4-5-11(12)17(26)21-7-13(24)25)23-18(27)16-15(20)14(19)9(3)22-16/h4-6,8,22H,7H2,1-3H3,(H,21,26)(H,23,27)(H,24,25)
Standard InChI Key: TVWSYOBAZIYBJR-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 428.27Molecular Weight (Monoisotopic): 427.0702AlogP: 3.48#Rotatable Bonds: 7Polar Surface Area: 120.52Molecular Species: ACIDHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.44CX Basic pKa: ┄CX LogP: 2.64CX LogD: -0.75Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.54Np Likeness Score: -1.29
References 1. Durcik M, Lovison D, Skok Ž, Durante Cruz C, Tammela P, Tomašič T, Benedetto Tiz D, Draskovits G, Nyerges Á, Pál C, Ilaš J, Peterlin Mašič L, Kikelj D, Zidar N.. (2018) New N-phenylpyrrolamide DNA gyrase B inhibitors: Optimization of efficacy and antibacterial activity., 154 [PMID:29778894 ] [10.1016/j.ejmech.2018.05.011 ]