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(5-Benzhydryl-3-phenylthiophene-2-carbonyl)-L-arginine ID: ALA4556174
Chembl Id: CHEMBL4556174
PubChem CID: 155557086
Max Phase: Preclinical
Molecular Formula: C30H30N4O3S
Molecular Weight: 526.66
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)c1sc(C(c2ccccc2)c2ccccc2)cc1-c1ccccc1)C(=O)O
Standard InChI: InChI=1S/C30H30N4O3S/c31-30(32)33-18-10-17-24(29(36)37)34-28(35)27-23(20-11-4-1-5-12-20)19-25(38-27)26(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,19,24,26H,10,17-18H2,(H,34,35)(H,36,37)(H4,31,32,33)/t24-/m0/s1
Standard InChI Key: PPQUOEXPYZVKST-DEOSSOPVSA-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: 526.66Molecular Weight (Monoisotopic): 526.2039AlogP: 5.04#Rotatable Bonds: 11Polar Surface Area: 128.30Molecular Species: ZWITTERIONHBA: 4HBD: 5#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 6#RO5 Violations (Lipinski): 3CX Acidic pKa: 3.82CX Basic pKa: 11.99CX LogP: 3.74CX LogD: 3.74Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.11Np Likeness Score: -0.13
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 ]