2-((4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl)(methyl)amino)-3-hydroxy-N-(4-(trifluoromethyl)-benzyl)propanamide

ID: ALA4791461

PubChem CID: 162670413

Max Phase: Preclinical

Molecular Formula: C26H29F3N2O2S2

Molecular Weight: 522.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccc(C(F)(F)F)cc1)c1sccc1C

Standard InChI:  InChI=1S/C26H29F3N2O2S2/c1-17-10-13-34-23(17)21(24-18(2)11-14-35-24)5-4-12-31(3)22(16-32)25(33)30-15-19-6-8-20(9-7-19)26(27,28)29/h5-11,13-14,22,32H,4,12,15-16H2,1-3H3,(H,30,33)

Standard InChI Key:  ZBIJKNQBLOSRQH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4791461

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 522.66

Molecular Weight (Monoisotopic): 522.1623

AlogP: 5.88

#Rotatable Bonds: 10

Polar Surface Area: 52.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.59

CX Basic pKa: 7.81

CX LogP: 6.12

CX LogD: 5.57

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -0.79

References

1. Zaręba P,Gryzło B,Malawska K,Sałat K,Höfner GC,Nowaczyk A,Fijałkowski Ł,Rapacz A,Podkowa A,Furgała A,Żmudzki P,Wanner KT,Malawska B,Kulig K.  (2020)  Novel mouse GABA uptake inhibitors with enhanced inhibitory activity toward mGAT3/4 and their effect on pain threshold in mice.,  188  [PMID:31901745] [10.1016/j.ejmech.2019.111920]

Source

Source(1):

• Scientific Literature