(S)-4'-((2-ethoxy-4-ethyl-5-((2-mercapto-4-methylpentanamido)methyl)-1H-imidazol-1-yl)methyl)-3'-fluorobiphenyl-2-carboxylic acid

ID: ALA4435800

Chembl Id: CHEMBL4435800

Cas Number: 1073549-10-6

PubChem CID: 45102601

Max Phase: Preclinical

Molecular Formula: C28H34FN3O4S

Molecular Weight: 527.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1F

Standard InChI:  InChI=1S/C28H34FN3O4S/c1-5-23-24(15-30-26(33)25(37)13-17(3)4)32(28(31-23)36-6-2)16-19-12-11-18(14-22(19)29)20-9-7-8-10-21(20)27(34)35/h7-12,14,17,25,37H,5-6,13,15-16H2,1-4H3,(H,30,33)(H,34,35)/t25-/m0/s1

Standard InChI Key:  BSJZYWSFNCKCDR-VWLOTQADSA-N

Alternative Forms

1. Parent:

   

   ALA4435800

   4'-{2-Ethoxy-4-ethyl-5-[((S)-2-mercapto-4-methylpentanoylamino)methyl]imidazol-1-ylmethyl}-3'-fluorobiphenyl-2-carboxylic Acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 527.66

Molecular Weight (Monoisotopic): 527.2254

AlogP: 5.36

#Rotatable Bonds: 12

Polar Surface Area: 93.45

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.81

CX Basic pKa: 3.12

CX LogP: 5.37

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -1.03

References

1. McKinnell RM, Fatheree P, Choi SK, Gendron R, Jendza K, Olson Blair B, Budman J, Hill CM, Hegde LG, Yu C, McConn D, Hegde SS, Marquess DG, Klein U..  (2019)  Discovery of TD-0212, an Orally Active Dual Pharmacology AT₁ Antagonist and Neprilysin Inhibitor (ARNI).,  10  (1): [PMID:30655952] [10.1021/acsmedchemlett.8b00462]

Source

Source(1):

• Scientific Literature