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(5-(Bis(4-hydroxyphenyl)methyl)-3-methylthiophene-2-carbonyl)-L-arginine ID: ALA4470384
Chembl Id: CHEMBL4470384
PubChem CID: 155534229
Max Phase: Preclinical
Molecular Formula: C25H28N4O5S
Molecular Weight: 496.59
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(C(c2ccc(O)cc2)c2ccc(O)cc2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Standard InChI: InChI=1S/C25H28N4O5S/c1-14-13-20(21(15-4-8-17(30)9-5-15)16-6-10-18(31)11-7-16)35-22(14)23(32)29-19(24(33)34)3-2-12-28-25(26)27/h4-11,13,19,21,30-31H,2-3,12H2,1H3,(H,29,32)(H,33,34)(H4,26,27,28)/t19-/m0/s1
Standard InChI Key: BNVBUQDHZMGUKI-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: 496.59Molecular Weight (Monoisotopic): 496.1780AlogP: 3.09#Rotatable Bonds: 10Polar Surface Area: 168.76Molecular Species: ZWITTERIONHBA: 6HBD: 7#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 8#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.16CX Basic pKa: 11.97CX LogP: 2.00CX LogD: 2.00Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.13Np Likeness Score: -0.09
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 ]