ID: ALA4781578

Max Phase: Preclinical

Molecular Formula: C25H33N5O3

Molecular Weight: 451.57

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C25H33N5O3/c1-5-30(6-2)12-11-27-25(33)23-15(3)21(28-16(23)4)14-19-18-13-17(8-10-22(26)31)7-9-20(18)29-24(19)32/h7,9,13-14,28H,5-6,8,10-12H2,1-4H3,(H2,26,31)(H,27,33)(H,29,32)/b19-14-

Standard InChI Key:  IQUHNNUWFFXNMM-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: 451.57

Molecular Weight (Monoisotopic): 451.2583

AlogP: 2.61

#Rotatable Bonds: 10

Polar Surface Area: 120.32

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.28

CX Basic pKa: 9.04

CX LogP: 2.06

CX LogD: 0.41

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -0.77

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