SID49733077

ID: ALA1606686

Chembl Id: CHEMBL1606686

Cas Number: 690695-77-3

PubChem CID: 1077433

Max Phase: Preclinical

Molecular Formula: C24H24N6O2

Molecular Weight: 428.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1

Standard InChI:  InChI=1S/C24H24N6O2/c25-21-18(23(31)27-17-8-2-1-3-9-17)13-19-22(30(21)15-16-7-6-11-26-14-16)28-20-10-4-5-12-29(20)24(19)32/h4-7,10-14,17,25H,1-3,8-9,15H2,(H,27,31)

Standard InChI Key:  ASENYTYNBQIIKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1606686

   2-Imino-10-oxo-1-pyridin-3-ylmethyl-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid cyclohexylamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 428.50

Molecular Weight (Monoisotopic): 428.1961

AlogP: 2.63

#Rotatable Bonds: 4

Polar Surface Area: 105.14

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.73

CX LogP: 1.74

CX LogD: 1.65

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.66

References

1. PubChem BioAssay data set, 

2. Jiang X, Kumar A, Motomura Y, Liu T, Zhou Y, Moro K, Zhang KYJ, Yang Q..  (2020)  A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors.,  63  (3): [PMID:31928006] [10.1021/acs.jmedchem.9b01154]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays