ID: ALA4548017

Max Phase: Preclinical

Molecular Formula: C21H22ClNO6

Molecular Weight: 419.86

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1c(Cl)cccc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1

Standard InChI:  InChI=1S/C21H22ClNO6/c1-29-21-16(3-2-4-17(21)22)14-7-5-13(6-8-14)11-15(12-20(27)28)23-18(24)9-10-19(25)26/h2-8,15H,9-12H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-/m1/s1

Standard InChI Key:  OZIBRUBAVAJUQK-OAHLLOKOSA-N

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

Properties

Molecular Weight: 419.86

Molecular Weight (Monoisotopic): 419.1136

AlogP: 3.38

#Rotatable Bonds: 10

Polar Surface Area: 112.93

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.83

CX Basic pKa:

CX LogP: 2.90

CX LogD: -3.19

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -0.27

References

1. Kawanami T, Karki RG, Cody E, Liu Q, Liang G, Ksander GM, Rigel DF, Schiering N, Gong Y, Coppola GM, Iwaki Y, Sun R, Neubert A, Fan L, Ingles S, D'Arcy A, Villard F, Ramage P, Jeng AY, Leung-Chu J, Liu J, Beil M, Fu F, Chen W, Cumin F, Wiesmann C, Mogi M..  (2020)  Structure-Guided Design of Substituted Biphenyl Butanoic Acid Derivatives as Neprilysin Inhibitors.,  11  (2): [PMID:32071687] [10.1021/acsmedchemlett.9b00578]

Source

Source(1):

• Scientific Literature