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(S)-N-(1-(1H-benzo[d]imidazol-2-yl)-4-(2-fluoroacetimidamido)butyl)biphenyl-4-carboxamide ID: ALA4216140
Chembl Id: CHEMBL4216140
PubChem CID: 134580784
Max Phase: Preclinical
Molecular Formula: C26H26FN5O
Molecular Weight: 443.53
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N=C(CF)NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C26H26FN5O/c27-17-24(28)29-16-6-11-23(25-30-21-9-4-5-10-22(21)31-25)32-26(33)20-14-12-19(13-15-20)18-7-2-1-3-8-18/h1-5,7-10,12-15,23H,6,11,16-17H2,(H2,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
Standard InChI Key: YLSHDLCSANAKPH-QHCPKHFHSA-N
Associated Targets(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: 443.53Molecular Weight (Monoisotopic): 443.2121AlogP: 5.02#Rotatable Bonds: 9Polar Surface Area: 93.66Molecular Species: NEUTRALHBA: 3HBD: 4#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): 1CX Acidic pKa: 11.40CX Basic pKa: 8.34CX LogP: 3.79CX LogD: 2.81Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.17Np Likeness Score: -0.97
References 1. Muth A, Subramanian V, Beaumont E, Nagar M, Kerry P, McEwan P, Srinath H, Clancy K, Parelkar S, Thompson PR.. (2017) Development of a Selective Inhibitor of Protein Arginine Deiminase 2., 60 (7): [PMID:28328217 ] [10.1021/acs.jmedchem.7b00274 ]