sodium (2S,3R)-3-cyclopropyl-3-((S)-2-(2-fluoro-4-(2-methoxypyridin-4-yl)phenyl)chroman-7-yl)-2-methylpropanoate

ID: ALA4165147

Chembl Id: CHEMBL4165147

PubChem CID: 145961418

Max Phase: Preclinical

Molecular Formula: C28H27FNNaO4

Molecular Weight: 461.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(F)c2)ccn1.[Na+]

Standard InChI:  InChI=1S/C28H28FNO4.Na/c1-16(28(31)32)27(18-4-5-18)21-6-3-17-8-10-24(34-25(17)14-21)22-9-7-19(13-23(22)29)20-11-12-30-26(15-20)33-2;/h3,6-7,9,11-16,18,24,27H,4-5,8,10H2,1-2H3,(H,31,32);/q;+1/p-1/t16-,24-,27-;/m0./s1

Standard InChI Key:  RYYFJYUUBLAVKS-PDUGTDTCSA-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: 461.53

Molecular Weight (Monoisotopic): 461.2002

AlogP: 6.18

#Rotatable Bonds: 7

Polar Surface Area: 68.65

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.11

CX Basic pKa: 2.86

CX LogP: 6.00

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: 0.03

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]

Source

Source(1):

• Scientific Literature