ID: ALA4572891

Max Phase: Preclinical

Molecular Formula: C29H29FO4

Molecular Weight: 460.55

Molecule Type: Unknown

Representations

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

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: 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