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

ID: ALA4212429

Chembl Id: CHEMBL4212429

PubChem CID: 145963926

Max Phase: Preclinical

Molecular Formula: C32H44FN3O4

Molecular Weight: 553.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CCCNC3)C2)c1

Standard InChI:  InChI=1S/C32H44FN3O4/c1-3-23-9-4-11-25(19-23)30-27(13-5-14-28(30)33)32(39,15-8-17-35-31(38)40-2)26-12-7-18-36(22-26)29(37)20-24-10-6-16-34-21-24/h4-5,9,11,13-14,19,24,26,34,39H,3,6-8,10,12,15-18,20-22H2,1-2H3,(H,35,38)/t24?,26-,32?/m1/s1

Standard InChI Key:  HBNZGEQYLPFQNN-DWFCJCDYSA-N

Alternative Forms

1. Parent:

   

   ALA4212429

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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: 553.72

Molecular Weight (Monoisotopic): 553.3316

AlogP: 5.01

#Rotatable Bonds: 10

Polar Surface Area: 90.90

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.86

CX Basic pKa: 10.32

CX LogP: 4.28

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.36

Np Likeness Score: -0.75

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