sodium (2S,3R)-3-cyclopropyl-3-(2-(2'-fluoro-5'-methoxybiphenyl-4-yl)chroman-7-yl)-2-methylpropanoate

ID: ALA4159416

Chembl Id: CHEMBL4159416

PubChem CID: 145957609

Max Phase: Preclinical

Molecular Formula: C29H28FNaO4

Molecular Weight: 460.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2)c1.[Na+]

Standard InChI:  InChI=1S/C29H29FO4.Na/c1-17(29(31)32)28(21-8-9-21)22-10-7-20-11-14-26(34-27(20)15-22)19-5-3-18(4-6-19)24-16-23(33-2)12-13-25(24)30;/h3-7,10,12-13,15-17,21,26,28H,8-9,11,14H2,1-2H3,(H,31,32);/q;+1/p-1/t17-,26?,28-;/m0./s1

Standard InChI Key:  MKKPXKSTHSLXDI-WYQQXALMSA-M

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: 460.55

Molecular Weight (Monoisotopic): 460.2050

AlogP: 6.78

#Rotatable Bonds: 7

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.24

CX Basic pKa: ┄

CX LogP: 6.90

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: 0.32

References

1. Chen HY, Plummer CW, Xiao D, Chobanian HR, DeMong D, Miller M, Trujillo ME, Kirkland M, Kosinski D, Mane J, Pachanski M, Cheewatrakoolpong B, Di Salvo J, Thomas-Fowlkes B, Souza S, Tatosian DA, Chen Q, Hafey MJ, Houle R, Nolting AF, Orr R, Ehrhart J, Weinglass AB, Tschirret-Guth R, Howard AD, Colletti SL..  (2018)  Structure-Activity Relationship of Novel and Selective Biaryl-Chroman GPR40 AgoPAMs.,  9  (7): [PMID:30034601] [10.1021/acsmedchemlett.8b00149]

2. Chen HY, Plummer CW, Xiao D, Chobanian HR, DeMong D, Miller M, Trujillo ME, Kirkland M, Kosinski D, Mane J, Pachanski M, Cheewatrakoolpong B, Di Salvo J, Thomas-Fowlkes B, Souza S, Tatosian DA, Chen Q, Hafey MJ, Houle R, Nolting AF, Orr R, Ehrhart J, Weinglass AB, Tschirret-Guth R, Howard AD, Colletti SL..  (2018)  Structure-Activity Relationship of Novel and Selective Biaryl-Chroman GPR40 AgoPAMs.,  9  (7): [PMID:30034601] [10.1021/acsmedchemlett.8b00149]

Source

Source(1):

• Scientific Literature