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

ID: ALA5194101

Chembl Id: CHEMBL5194101

PubChem CID: 167398412

Max Phase: Preclinical

Molecular Formula: C30H33F7N2O6S

Molecular Weight: 682.66

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)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1

Standard InChI:  InChI=1S/C30H33F7N2O6S/c1-30(29(42)43)9-7-18(8-10-30)45-23-13-19(22(44-2)14-21(23)32)27(40)39-26-16-4-3-15(11-16)25(26)28(41)38-17-5-6-20(31)24(12-17)46(33,34,35,36)37/h5-6,12-16,18,25-26H,3-4,7-11H2,1-2H3,(H,38,41)(H,39,40)(H,42,43)/t15-,16+,18-,25+,26-,30+/m1/s1

Standard InChI Key:  CDRWWKJURUZOFS-XOGKYOQESA-N

Alternative Forms

1. Parent:

   

   ALA5194101

   ---

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: 682.66

Molecular Weight (Monoisotopic): 682.1948

AlogP: 7.83

#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: 6.61

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.23

Np Likeness Score: -0.21

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