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methyl 4-(3'-ethyl-6-fluorobiphenyl-2-yl)-4-hydroxy-4-((R)-1-(2-(methylamino)ethylcarbamoyl)piperidin-3-yl)butylcarbamate

ID: ALA4217427

PubChem CID: 91349601

Max Phase: Preclinical

Molecular Formula: C29H41FN4O4

Molecular Weight: 528.67

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)NCCNC)C2)c1

Standard InChI:  InChI=1S/C29H41FN4O4/c1-4-21-9-5-10-22(19-21)26-24(12-6-13-25(26)30)29(37,14-8-15-33-28(36)38-3)23-11-7-18-34(20-23)27(35)32-17-16-31-2/h5-6,9-10,12-13,19,23,31,37H,4,7-8,11,14-18,20H2,1-3H3,(H,32,35)(H,33,36)/t23-,29?/m1/s1

Standard InChI Key:  JYDZXHPYSHSZFS-WIZGVZBGSA-N

Molfile:  

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M  END

Associated Targets(Human)

REN Tclin Renin (5251 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

Calculated Properties

Molecular Weight: 528.67Molecular Weight (Monoisotopic): 528.3112AlogP: 4.02#Rotatable Bonds: 11
Polar Surface Area: 102.93Molecular Species: BASEHBA: 5HBD: 4
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.85CX Basic pKa: 9.58CX LogP: 3.44CX LogD: 1.29
Aromatic Rings: 2Heavy Atoms: 38QED Weighted: 0.33Np Likeness Score: -0.77

References

1. Lawhorn BG, Tran T, Hong VS, Morgan LA, Le BT, Harpel MR, Jolivette L, Diaz E, Schwartz B, Gross JW, Tomaszek T, Semus S, Concha N, Smallwood A, Holt DA, Kallander LS..  (2017)  Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.,  27  (21): [PMID:28985999] [10.1016/j.bmcl.2017.09.046]

Source