(3-Benzhydryl-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonyl)-L-arginine

ID: ALA4551118

Chembl Id: CHEMBL4551118

PubChem CID: 155555271

Max Phase: Preclinical

Molecular Formula: C28H32N4O3S

Molecular Weight: 504.66

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)c1sc(C(c2ccccc2)c2ccccc2)c2c1CCCC2)C(=O)O

Standard InChI:  InChI=1S/C28H32N4O3S/c29-28(30)31-17-9-16-22(27(34)35)32-26(33)25-21-15-8-7-14-20(21)24(36-25)23(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-6,10-13,22-23H,7-9,14-17H2,(H,32,33)(H,34,35)(H4,29,30,31)/t22-/m0/s1

Standard InChI Key:  BNQHLRBSHPGPQX-QFIPXVFZSA-N

Alternative Forms

  1. Parent:

    ALA4551118

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Associated Targets(Human)

C3AR1 Tchem C3a anaphylatoxin chemotactic receptor (750 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 504.66Molecular Weight (Monoisotopic): 504.2195AlogP: 4.25#Rotatable Bonds: 10
Polar Surface Area: 128.30Molecular Species: ZWITTERIONHBA: 4HBD: 5
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 6#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.81CX Basic pKa: 11.97CX LogP: 3.55CX LogD: 3.55
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.16Np Likeness Score: -0.20

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]

Source