ID: ALA4792246

Max Phase: Preclinical

Molecular Formula: C24H32N6O3

Molecular Weight: 452.56

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C24H32N6O3/c1-5-30(6-2)10-9-26-23(32)21-14(3)20(28-15(21)4)12-18-17-11-16(13-27-24(25)33)7-8-19(17)29-22(18)31/h7-8,11-12,28H,5-6,9-10,13H2,1-4H3,(H,26,32)(H,29,31)(H3,25,27,33)/b18-12-

Standard InChI Key:  ZSSGLTYUJFFIAZ-PDGQHHTCSA-N

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

Properties

Molecular Weight: 452.56

Molecular Weight (Monoisotopic): 452.2536

AlogP: 2.36

#Rotatable Bonds: 9

Polar Surface Area: 132.35

Molecular Species: BASE

HBA: 4

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.28

CX Basic pKa: 9.04

CX LogP: 1.40

CX LogD: -0.25

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.02

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