(Z)-N-(2-(Diethylamino)ethyl)-5-((6-ethyl-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

ID: ALA4785831

PubChem CID: 162667644

Max Phase: Preclinical

Molecular Formula: C24H32N4O2

Molecular Weight: 408.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C

Standard InChI:  InChI=1S/C24H32N4O2/c1-6-17-9-10-18-19(23(29)27-21(18)13-17)14-20-15(4)22(16(5)26-20)24(30)25-11-12-28(7-2)8-3/h9-10,13-14,26H,6-8,11-12H2,1-5H3,(H,25,30)(H,27,29)/b19-14-

Standard InChI Key:  VPTABURBHBIBLY-RGEXLXHISA-N

Molfile:  

 
     RDKit          2D

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   21.5332  -24.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2519  -20.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6134  -22.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8216  -20.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6066  -20.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2191  -20.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0039  -20.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6165  -20.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0466  -19.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592  -18.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5993  -24.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8852  -24.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4785831

   ---

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: 408.55

Molecular Weight (Monoisotopic): 408.2525

AlogP: 3.76

#Rotatable Bonds: 8

Polar Surface Area: 77.23

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.29

CX Basic pKa: 9.04

CX LogP: 3.74

CX LogD: 2.09

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -0.87

References

1. Matheson CJ,Casalvieri KA,Backos DS,Minhajuddin M,Jordan CT,Reigan P.  (2020)  Substituted oxindol-3-ylidenes as AMP-activated protein kinase (AMPK) inhibitors.,  197  [PMID:32334266] [10.1016/j.ejmech.2020.112316]

Source

Source(1):

• Scientific Literature