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

ID: ALA5179696

Chembl Id: CHEMBL5179696

PubChem CID: 163395464

Max Phase: Preclinical

Molecular Formula: C31H34F4N2O8S

Molecular Weight: 670.68

Names and Identifiers

Canonical SMILES:  COc1cc(F)c(O[C@H]2CC[C@@](C)(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/C31H34F4N2O8S/c1-30(29(40)41)10-8-19(9-11-30)45-24-14-21(23(44-2)15-22(24)32)27(38)37-26-17-7-6-16(12-17)25(26)28(39)36-18-4-3-5-20(13-18)46(42,43)31(33,34)35/h3-5,13-17,19,25-26H,6-12H2,1-2H3,(H,36,39)(H,37,38)(H,40,41)/t16-,17+,19-,25+,26-,30+/m1/s1

Standard InChI Key:  CAMWINOYCFVBTD-MPLMQSIWSA-N

Alternative Forms

1. Parent:

   

   ALA5179696

   ---

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: 670.68

Molecular Weight (Monoisotopic): 670.1972

AlogP: 5.32

#Rotatable Bonds: 9

Polar Surface Area: 148.10

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.68

CX Basic pKa: ┄

CX LogP: 5.76

CX LogD: 2.44

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.30

Np Likeness Score: -0.54

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