(1S,4s)-4-(2-fluoro-4-methoxy-5-(((1R,2R,3S,4S)-3-((3-((trifluoromethyl)sulfonyl)phenyl)carbamoyl)bicyclo[2.2.1]heptan-2-yl)carbamoyl)phenoxy)-1-(hydroxymethyl)cyclohexanecarboxylic acid

ID: ALA5206759

Chembl Id: CHEMBL5206759

PubChem CID: 167110935

Max Phase: Preclinical

Molecular Formula: C31H34F4N2O9S

Molecular Weight: 686.68

Names and Identifiers

Canonical SMILES:  COc1cc(F)c(O[C@H]2CC[C@@](CO)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1

Standard InChI:  InChI=1S/C31H34F4N2O9S/c1-45-23-14-22(32)24(46-19-7-9-30(15-38,10-8-19)29(41)42)13-21(23)27(39)37-26-17-6-5-16(11-17)25(26)28(40)36-18-3-2-4-20(12-18)47(43,44)31(33,34)35/h2-4,12-14,16-17,19,25-26,38H,5-11,15H2,1H3,(H,36,40)(H,37,39)(H,41,42)/t16-,17+,19-,25-,26+,30+/m0/s1

Standard InChI Key:  XRTDFVAGCBNIPJ-OOBICMDTSA-N

Alternative Forms

1. Parent:

   

   ALA5206759

   ---

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: 686.68

Molecular Weight (Monoisotopic): 686.1921

AlogP: 4.30

#Rotatable Bonds: 10

Polar Surface Area: 168.33

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.59

CX Basic pKa: ┄

CX LogP: 4.48

CX LogD: 1.13

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.27

Np Likeness Score: -0.58

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