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

ID: ALA4213339

Chembl Id: CHEMBL4213339

PubChem CID: 145963959

Max Phase: Preclinical

Molecular Formula: C30H40FN3O5

Molecular Weight: 541.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C3CNCCO3)C2)c1

Standard InChI:  InChI=1S/C30H40FN3O5/c1-3-21-8-4-9-22(18-21)27-24(11-5-12-25(27)31)30(37,13-7-14-33-29(36)38-2)23-10-6-16-34(20-23)28(35)26-19-32-15-17-39-26/h4-5,8-9,11-12,18,23,26,32,37H,3,6-7,10,13-17,19-20H2,1-2H3,(H,33,36)/t23-,26?,30?/m1/s1

Standard InChI Key:  OHJBZDMXQLCKAS-HTLWMSKYSA-N

Alternative Forms

1. Parent:

   

   ALA4213339

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 541.66

Molecular Weight (Monoisotopic): 541.2952

AlogP: 3.61

#Rotatable Bonds: 9

Polar Surface Area: 100.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.86

CX Basic pKa: 7.73

CX LogP: 3.41

CX LogD: 2.92

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.42

Np Likeness Score: -0.74

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

Source(1):

• Scientific Literature