4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-$l^6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxy-phenoxy]-1-methyl-cyclohexanecarboxylic acid

ID: ALA5208579

Chembl Id: CHEMBL5208579

PubChem CID: 167398612

Max Phase: Preclinical

Molecular Formula: C27H29F7N2O6S

Molecular Weight: 642.59

Names and Identifiers

Canonical SMILES:  COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@H]1CC[C@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1

Standard InChI:  InChI=1S/C27H29F7N2O6S/c1-27(26(39)40)9-7-15(8-10-27)42-22-12-17(21(41-2)13-19(22)29)25(38)36-20-6-4-16(20)24(37)35-14-3-5-18(28)23(11-14)43(30,31,32,33)34/h3,5,11-13,15-16,20H,4,6-10H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)/t15-,16-,20+,27+/m1/s1

Standard InChI Key:  WGUCIHNDYLLOPM-IHYUACSLSA-N

Alternative Forms

1. Parent:

   

   ALA5208579

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 642.59

Molecular Weight (Monoisotopic): 642.1635

AlogP: 7.19

#Rotatable Bonds: 9

Polar Surface Area: 113.96

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.68

CX Basic pKa: ┄

CX LogP: 5.99

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: -0.23

References

1. Sabnis RW..  (2022)  Novel RXFP1Modulators for Treating Heart Failure.,  13  (8.0): [PMID:35978692] [10.1021/acsmedchemlett.2c00321]

Source

Source(1):

• Scientific Literature