4-Amino-N-benzyl-2-((4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl)(methyl)amino)butanamide

ID: ALA4792403

PubChem CID: 162671706

Max Phase: Preclinical

Molecular Formula: C26H33N3OS2

Molecular Weight: 467.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccsc1C(=CCCN(C)C(CCN)C(=O)NCc1ccccc1)c1sccc1C

Standard InChI:  InChI=1S/C26H33N3OS2/c1-19-12-16-31-24(19)22(25-20(2)13-17-32-25)10-7-15-29(3)23(11-14-27)26(30)28-18-21-8-5-4-6-9-21/h4-6,8-10,12-13,16-17,23H,7,11,14-15,18,27H2,1-3H3,(H,28,30)

Standard InChI Key:  KFCRYPYOVFYCOT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4792403

   ---

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: 467.70

Molecular Weight (Monoisotopic): 467.2065

AlogP: 5.21

#Rotatable Bonds: 11

Polar Surface Area: 58.36

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.66

CX LogP: 5.19

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.55

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