(Z)-2-(3-((4-((2-(Diethylamino)ethyl)carbamoyl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2-oxoindolin-5-yl)ethylacetate

ID: ALA4799631

PubChem CID: 162676568

Max Phase: Preclinical

Molecular Formula: C26H34N4O4

Molecular Weight: 466.58

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H34N4O4/c1-6-30(7-2)12-11-27-26(33)24-16(3)23(28-17(24)4)15-21-20-14-19(10-13-34-18(5)31)8-9-22(20)29-25(21)32/h8-9,14-15,28H,6-7,10-13H2,1-5H3,(H,27,33)(H,29,32)/b21-15-

Standard InChI Key:  NICPYYDKEPDTPW-QNGOZBTKSA-N

Molfile:  

 
     RDKit          2D

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    0.9921   -2.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
 32 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4799631

   ---

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: 466.58

Molecular Weight (Monoisotopic): 466.2580

AlogP: 3.30

#Rotatable Bonds: 10

Polar Surface Area: 103.53

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.28

CX Basic pKa: 9.04

CX LogP: 2.75

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.52

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