US8969394, 8

ID: ALA3695939

PubChem CID: 24952924

Max Phase: Preclinical

Molecular Formula: C26H24Cl3NO5S

Molecular Weight: 568.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)c1c(Cl)sc(Cl)c1C(OC1CCCCO1)c1cccc(Cl)c1)c1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C26H24Cl3NO5S/c1-14(15-8-10-16(11-9-15)26(32)33)30-25(31)21-20(23(28)36-24(21)29)22(17-5-4-6-18(27)13-17)35-19-7-2-3-12-34-19/h4-6,8-11,13-14,19,22H,2-3,7,12H2,1H3,(H,30,31)(H,32,33)/t14-,19?,22?/m0/s1

Standard InChI Key:  UUZOSJJYPGRLFD-YGXOJQJDSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3695939

   4-{(1S)-1-[({2,5-dichloro-4-[(3-chlorophenyl)(tetrahydro-2H-pyran-2-yloxy)methyl]-3-thienyl}carbonyl)amino]ethyl}benzoic acid

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: 568.91

Molecular Weight (Monoisotopic): 567.0441

AlogP: 7.53

#Rotatable Bonds: 8

Polar Surface Area: 84.86

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.06

CX Basic pKa: ┄

CX LogP: 7.33

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -0.62

References

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

Source

Source(1):

• BindingDB Database