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(5-(Bis(4-fluorophenyl)methyl)-3-methylthiophene-2-carbonyl)-L-arginine ID: ALA4473192
Chembl Id: CHEMBL4473192
PubChem CID: 155536326
Max Phase: Preclinical
Molecular Formula: C25H26F2N4O3S
Molecular Weight: 500.57
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(C(c2ccc(F)cc2)c2ccc(F)cc2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Standard InChI: InChI=1S/C25H26F2N4O3S/c1-14-13-20(21(15-4-8-17(26)9-5-15)16-6-10-18(27)11-7-16)35-22(14)23(32)31-19(24(33)34)3-2-12-30-25(28)29/h4-11,13,19,21H,2-3,12H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1
Standard InChI Key: SHYPGOJMTGNFOV-IBGZPJMESA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 500.57Molecular Weight (Monoisotopic): 500.1694AlogP: 3.96#Rotatable Bonds: 10Polar Surface Area: 128.30Molecular Species: ZWITTERIONHBA: 4HBD: 5#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 6#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.63CX Basic pKa: 11.97CX LogP: 2.90CX LogD: 2.90Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.16Np Likeness Score: -0.46
References 1. Rowley JA, Reid RC, Poon EKY, Wu KC, Lim J, Lohman RJ, Hamidon JK, Yau MK, Halili MA, Durek T, Iyer A, Fairlie DP.. (2020) Potent Thiophene Antagonists of Human Complement C3a Receptor with Anti-Inflammatory Activity., 63 (2): [PMID:31910011 ] [10.1021/acs.jmedchem.9b00927 ]