SID49727033

ID: ALA1583158

Chembl Id: CHEMBL1583158

Cas Number: 510761-10-1

PubChem CID: 3151315

Max Phase: Preclinical

Molecular Formula: C24H24N6O3

Molecular Weight: 444.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(CC4CCCO4)c3nc12

Standard InChI:  InChI=1S/C24H24N6O3/c1-15-5-3-9-29-21(15)28-22-19(24(29)32)11-18(20(25)30(22)14-17-7-4-10-33-17)23(31)27-13-16-6-2-8-26-12-16/h2-3,5-6,8-9,11-12,17,25H,4,7,10,13-14H2,1H3,(H,27,31)

Standard InChI Key:  XPXWHWPEIBBBCJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1583158

   2-Imino-8-methyl-10-oxo-1-(tetrahydro-furan-2-ylmethyl)-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid (pyridin-3-ylmethyl)-amide

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: 444.50

Molecular Weight (Monoisotopic): 444.1910

AlogP: 1.94

#Rotatable Bonds: 5

Polar Surface Area: 114.37

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.77

CX LogP: 0.75

CX LogD: 0.66

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -1.56

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