5-((8-methoxy-2-methylquinolin-4-yl)amino)-N'-((2-methoxynaphthalen-1-yl)methylene)-1H-indole-2-carbohydrazide

ID: ALA5272140

Chembl Id: CHEMBL5272140

Max Phase: Preclinical

Molecular Formula: C32H27N5O3

Molecular Weight: 529.60

Names and Identifiers

Canonical SMILES:  COc1ccc2ccccc2c1/C=N/NC(=O)c1cc2cc(Nc3cc(C)nc4c(OC)cccc34)ccc2[nH]1

Standard InChI:  InChI=1S/C32H27N5O3/c1-19-15-27(24-9-6-10-30(40-3)31(24)34-19)35-22-12-13-26-21(16-22)17-28(36-26)32(38)37-33-18-25-23-8-5-4-7-20(23)11-14-29(25)39-2/h4-18,36H,1-3H3,(H,34,35)(H,37,38)/b33-18+

Standard InChI Key:  XAVFQTKGEMPOFJ-DPNNOFEESA-N

Alternative Forms

1. Parent:

   

   ALA5272140

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 529.60

Molecular Weight (Monoisotopic): 529.2114

AlogP: 6.70

#Rotatable Bonds: 7

Polar Surface Area: 100.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.08

CX Basic pKa: 6.20

CX LogP: 5.38

CX LogD: 5.36

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.16

Np Likeness Score: -1.29

References

1. Qin J, Chen X, Liu W, Chen J, Liu W, Xia Y, Li Z, Li M, Wang S, Yuan Q, Qiu Y, Wu Z, Fang M..  (2022)  Discovery of 5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)-1H-indole-2-carboxamide derivatives as novel anti-cancer agents targeting Nur77.,  244  [PMID:36274272] [10.1016/j.ejmech.2022.114849]

Source

Source(1):

• Scientific Literature