US8969394, 19

ID: ALA3695942

PubChem CID: 24953282

Max Phase: Preclinical

Molecular Formula: C30H27F3N2O4S2

Molecular Weight: 600.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1Cc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C30H27F3N2O4S2/c1-18(22-11-13-23(14-12-22)28(36)35-41(38,39)25-7-5-4-6-8-25)34-29(37)27-20(3)40-19(2)26(27)17-21-9-15-24(16-10-21)30(31,32)33/h4-16,18H,17H2,1-3H3,(H,34,37)(H,35,36)/t18-/m0/s1

Standard InChI Key:  ZAILXIKGMGZJPJ-SFHVURJKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3695942

   2,5-dimethyl-N-[(1S)-1-(4-{[(phenylsulfonyl)amino]carbonyl}phenyl)ethyl]-4-[4-(trifluoromethyl)benzyl]thiophene-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 600.68

Molecular Weight (Monoisotopic): 600.1364

AlogP: 6.58

#Rotatable Bonds: 8

Polar Surface Area: 92.34

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.29

CX Basic pKa: ┄

CX LogP: 7.68

CX LogD: 6.74

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -1.13

References

1.  (2015)  Thiophenecarboxamide derivatives as EP4 receptor ligands, 

Source

Source(1):

• BindingDB Database