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

ID: ALA4779730

PubChem CID: 162662393

Max Phase: Preclinical

Molecular Formula: C26H37N5O2

Molecular Weight: 451.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCN(C)C)cc32)c1C

Standard InChI:  InChI=1S/C26H37N5O2/c1-7-31(8-2)14-12-27-26(33)24-17(3)23(28-18(24)4)16-21-20-15-19(11-13-30(5)6)9-10-22(20)29-25(21)32/h9-10,15-16,28H,7-8,11-14H2,1-6H3,(H,27,33)(H,29,32)/b21-16-

Standard InChI Key:  VBPDEHRSGBYGIY-PGMHBOJBSA-N

Molfile:  

 
     RDKit          2D

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  1 29  1  0
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 31 32  1  0
 31 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779730

   ---

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: 451.62

Molecular Weight (Monoisotopic): 451.2947

AlogP: 3.30

#Rotatable Bonds: 10

Polar Surface Area: 80.47

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.47

CX Basic pKa: 9.38

CX LogP: 3.01

CX LogD: -0.35

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -0.75

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