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

ID: ALA4777514

PubChem CID: 162643705

Max Phase: Preclinical

Molecular Formula: C25H34N4O2

Molecular Weight: 422.57

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H34N4O2/c1-7-29(8-2)12-11-26-25(31)23-16(5)21(27-17(23)6)14-20-19-10-9-18(15(3)4)13-22(19)28-24(20)30/h9-10,13-15,27H,7-8,11-12H2,1-6H3,(H,26,31)(H,28,30)/b20-14-

Standard InChI Key:  QSAUOJQJKDYQPG-ZHZULCJRSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4777514

   ---

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: 422.57

Molecular Weight (Monoisotopic): 422.2682

AlogP: 4.32

#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: 11.28

CX Basic pKa: 9.04

CX LogP: 4.03

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -0.85

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