Methyl 3-((R)-1-((R)-2-(3,4-dimethoxyphenyl)-2-(4-fluoro-1-oxo-1,2-dihydroisoquinolin-7-ylamino)acetyl)pyrrolidin-2-yl)-4-(isopropylsulfonyl)phenylcarbamate

ID: ALA3977497

PubChem CID: 25002153

Max Phase: Preclinical

Molecular Formula: C34H37FN4O8S

Molecular Weight: 680.75

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(F)c[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1

Standard InChI:  InChI=1S/C34H37FN4O8S/c1-19(2)48(43,44)30-13-10-22(38-34(42)47-5)17-25(30)27-7-6-14-39(27)33(41)31(20-8-12-28(45-3)29(15-20)46-4)37-21-9-11-23-24(16-21)32(40)36-18-26(23)35/h8-13,15-19,27,31,37H,6-7,14H2,1-5H3,(H,36,40)(H,38,42)/t27-,31-/m1/s1

Standard InChI Key:  OWZJHFYKSGTIJZ-DLFZDVPBSA-N

Molfile:  

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M  END

Associated Targets(Human)

F7 Tchem Coagulation factor VII/tissue factor (740 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 680.75Molecular Weight (Monoisotopic): 680.2316AlogP: 5.56#Rotatable Bonds: 10
Polar Surface Area: 156.13Molecular Species: NEUTRALHBA: 9HBD: 3
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 3#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.81CX Basic pKa: CX LogP: 3.19CX LogD: 3.19
Aromatic Rings: 4Heavy Atoms: 48QED Weighted: 0.20Np Likeness Score: -0.97

References

1. Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES..  (2016)  Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors.,  (12): [PMID:27994741] [10.1021/acsmedchemlett.6b00282]

Source