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(4-(3,4-Dichloro-5-methyl-1H-pyrrole-2-carboxamido)-3-isopropoxybenzoyl)-L-alanine ID: ALA4162886
Chembl Id: CHEMBL4162886
PubChem CID: 145956537
Max Phase: Preclinical
Molecular Formula: C19H21Cl2N3O5
Molecular Weight: 442.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)C(=O)O)cc2OC(C)C)c(Cl)c1Cl
Standard InChI: InChI=1S/C19H21Cl2N3O5/c1-8(2)29-13-7-11(17(25)23-10(4)19(27)28)5-6-12(13)24-18(26)16-15(21)14(20)9(3)22-16/h5-8,10,22H,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t10-/m0/s1
Standard InChI Key: TWXFDOYZBJAPPB-JTQLQIEISA-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: 442.30Molecular Weight (Monoisotopic): 441.0858AlogP: 3.87#Rotatable Bonds: 7Polar Surface Area: 120.52Molecular Species: ACIDHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.13CX Basic pKa: ┄CX LogP: 3.21CX LogD: -0.25Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.52Np Likeness Score: -1.17
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 ]