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

ID: ALA4787722

PubChem CID: 162667301

Max Phase: Preclinical

Molecular Formula: C23H30N4O2

Molecular Weight: 394.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(C)ccc32)c1C

Standard InChI:  InChI=1S/C23H30N4O2/c1-6-27(7-2)11-10-24-23(29)21-15(4)19(25-16(21)5)13-18-17-9-8-14(3)12-20(17)26-22(18)28/h8-9,12-13,25H,6-7,10-11H2,1-5H3,(H,24,29)(H,26,28)/b18-13-

Standard InChI Key:  SFZHJBKFPQPDPD-AQTBWJFISA-N

Molfile:  

 
     RDKit          2D

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   15.1306  -20.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7003  -20.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4852  -21.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0977  -20.5867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8825  -20.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4951  -20.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5378  -19.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4781  -24.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4787722

   ---

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: 394.52

Molecular Weight (Monoisotopic): 394.2369

AlogP: 3.50

#Rotatable Bonds: 7

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: 3.30

CX LogD: 1.65

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -0.99

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