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(5-(Bis(3-chlorophenyl)methyl)-3-methylthiophene-2-carbonyl)-L-arginine ID: ALA4445758
Chembl Id: CHEMBL4445758
PubChem CID: 155518058
Max Phase: Preclinical
Molecular Formula: C25H26Cl2N4O3S
Molecular Weight: 533.48
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(C(c2cccc(Cl)c2)c2cccc(Cl)c2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Standard InChI: InChI=1S/C25H26Cl2N4O3S/c1-14-11-20(21(15-5-2-7-17(26)12-15)16-6-3-8-18(27)13-16)35-22(14)23(32)31-19(24(33)34)9-4-10-30-25(28)29/h2-3,5-8,11-13,19,21H,4,9-10H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1
Standard InChI Key: IYEVEBSAVHGBPY-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: 533.48Molecular Weight (Monoisotopic): 532.1103AlogP: 4.99#Rotatable Bonds: 10Polar Surface Area: 128.30Molecular Species: ZWITTERIONHBA: 4HBD: 5#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 6#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.60CX Basic pKa: 11.97CX LogP: 3.82CX LogD: 3.82Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.14Np Likeness Score: -0.50
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 ]