(2S,3R)-3-cyclopropyl-3-(3-((R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yloxy)phenyl)-2-methylpropanoic acid

ID: ALA4572891

Chembl Id: CHEMBL4572891

PubChem CID: 118144973

Max Phase: Preclinical

Molecular Formula: C29H29FO4

Molecular Weight: 460.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(F)c(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c1

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

Standard InChI Key:  ZKPORIQWWQUQHA-ROXWKXMQSA-N

Alternative Forms

1. Parent:

   

   ALA4572891

   (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic 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: 460.55

Molecular Weight (Monoisotopic): 460.2050

AlogP: 6.78

#Rotatable Bonds: 8

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: 4.17

CX Basic pKa: ┄

CX LogP: 6.90

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: 0.01

References

1. Pio B, Chobanian HR, Guo Y, Josien H, Hagmann WK, Miller M, Trujillo ME, Kirkland M, Kosinski D, Mane J, Pachanski M, Cheewatrakoolpong B, Ashley E, Orr R, Wright MJ, Bugianesi R, Souza S, Zhang X, Di Salvo J, Weinglass AB, Tschirret-Guth R, Samuel K, Chen Q, Shang J, Lamca J, Ehrhart J, Nargund R, Howard AD, Colletti SL..  (2019)  Design, synthesis and biological evaluation of indane derived GPR40 agoPAMs.,  29  (14): [PMID:31109791] [10.1016/j.bmcl.2019.04.050]

Source

Source(1):

• Scientific Literature