N-(4-fluorobenzyl)-2-imino-1-(3-methoxypropyl)-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

ID: ALA4514513

Chembl Id: CHEMBL4514513

Cas Number: 848746-77-0

PubChem CID: 4234931

Max Phase: Preclinical

Molecular Formula: C23H22FN5O3

Molecular Weight: 435.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc21

Standard InChI:  InChI=1S/C23H22FN5O3/c1-32-12-4-11-29-20(25)17(22(30)26-14-15-6-8-16(24)9-7-15)13-18-21(29)27-19-5-2-3-10-28(19)23(18)31/h2-3,5-10,13,25H,4,11-12,14H2,1H3,(H,26,30)

Standard InChI Key:  JUJPJIIUPVNLSK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4514513

   N-(4-fluorobenzyl)-2-imino-1-(3-methoxypropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

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

Calculated Properties

Molecular Weight: 435.46

Molecular Weight (Monoisotopic): 435.1707

AlogP: 2.23

#Rotatable Bonds: 7

Polar Surface Area: 101.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.36

CX LogP: 1.31

CX LogD: 1.03

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.92

References

1. 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(1):

• Scientific Literature