ID: ALA4800500

Max Phase: Preclinical

Molecular Formula: C24H32N4O3

Molecular Weight: 424.55

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C24H32N4O3/c1-5-28(6-2)11-10-25-24(31)22-15(3)21(26-16(22)4)14-19-18-13-17(9-12-29)7-8-20(18)27-23(19)30/h7-8,13-14,26,29H,5-6,9-12H2,1-4H3,(H,25,31)(H,27,30)/b19-14-

Standard InChI Key:  HTVNZZYDHQNFBS-RGEXLXHISA-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: 424.55

Molecular Weight (Monoisotopic): 424.2474

AlogP: 2.73

#Rotatable Bonds: 9

Polar Surface Area: 97.46

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.44

CX Basic pKa: 9.04

CX LogP: 2.31

CX LogD: 0.66

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.61

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