5-((2S)-2-(2-(3-chloro-2-fluorophenyl)-1-hydroxy-4-methyl-1H-imidazole-5-carboxamido)-3-(4-fluorophenyl)propanamido)-1H-indole-2-carboxylic acid

ID: ALA4879256

PubChem CID: 164626434

Max Phase: Preclinical

Molecular Formula: C29H22ClF2N5O5

Molecular Weight: 593.97

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1

Standard InChI:  InChI=1S/C29H22ClF2N5O5/c1-14-25(37(42)26(33-14)19-3-2-4-20(30)24(19)32)28(39)36-22(11-15-5-7-17(31)8-6-15)27(38)34-18-9-10-21-16(12-18)13-23(35-21)29(40)41/h2-10,12-13,22,35,42H,11H2,1H3,(H,34,38)(H,36,39)(H,40,41)/t22-/m0/s1

Standard InChI Key:  RXWYKBAYZKLNPD-QFIPXVFZSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4879256

    ---

Associated Targets(Human)

F11 Tchem Coagulation factor XI (1733 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: 593.97Molecular Weight (Monoisotopic): 593.1278AlogP: 5.19#Rotatable Bonds: 8
Polar Surface Area: 149.34Molecular Species: ACIDHBA: 6HBD: 5
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.63CX Basic pKa: 2.35CX LogP: 3.85CX LogD: 0.69
Aromatic Rings: 5Heavy Atoms: 42QED Weighted: 0.16Np Likeness Score: -1.17

References

1. Lei Y, Zhang B, Zhang Y, Dai X, Duan Y, Mao Q, Gao J, Yang Y, Bao Z, Fu X, Ping K, Yan C, Mou Y, Wang S..  (2021)  Design, synthesis and biological evaluation of novel FXIa inhibitors with 2-phenyl-1H-imidazole-5-carboxamide moiety as P1 fragment.,  220  [PMID:33894565] [10.1016/j.ejmech.2021.113437]

Source