US8969394, 18

ID: ALA3639948

Cas Number: 1006036-89-0

PubChem CID: 24953281

Max Phase: Preclinical

Molecular Formula: C25H25F3N2O4S2

Molecular Weight: 538.61

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H25F3N2O4S2/c1-14(18-7-9-19(10-8-18)23(31)30-36(4,33)34)29-24(32)22-16(3)35-15(2)21(22)13-17-5-11-20(12-6-17)25(26,27)28/h5-12,14H,13H2,1-4H3,(H,29,32)(H,30,31)/t14-/m0/s1

Standard InChI Key:  LRAMPOFRCGKEAQ-AWEZNQCLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3639948

   2,5-dimethyl-N-[(1S)-1-(4-{[(methylsulfonyl)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: 538.61

Molecular Weight (Monoisotopic): 538.1208

AlogP: 5.15

#Rotatable Bonds: 7

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: 4.13

CX Basic pKa: ┄

CX LogP: 5.56

CX LogD: 4.62

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -1.03

References

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

Source

Source(1):

• BindingDB Database