ID: ALA4639888

Max Phase: Preclinical

Molecular Formula: C24H26N6O4

Molecular Weight: 462.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1

Standard InChI:  InChI=1S/C24H26N6O4/c1-27(23(31)17-7-9-19(10-8-17)30(33)34)18-12-15-29(16-13-18)24(32)20-5-3-4-6-21(20)26-22-11-14-25-28(22)2/h3-11,14,18,26H,12-13,15-16H2,1-2H3

Standard InChI Key:  ZCPKMPIKUSDXEJ-UHFFFAOYSA-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: 462.51

Molecular Weight (Monoisotopic): 462.2016

AlogP: 3.45

#Rotatable Bonds: 6

Polar Surface Area: 113.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.26

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.98

References

1. Ji D, Zhang W, Xu Y, Zhang JJ..  (2020)  Design, synthesis and biological evaluation of anthranilamide derivatives as potent SMO inhibitors.,  28  (6): [PMID:32063403] [10.1016/j.bmc.2020.115354]

Source

Source(1):

• Scientific Literature