2-imino-8-methyl-5-oxo-N-((R)-1-phenylethyl)-1-(((R)-tetrahydrofuran-2-yl)methyl)-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

ID: ALA4437321

Chembl Id: CHEMBL4437321

PubChem CID: 98424677

Max Phase: Preclinical

Molecular Formula: C26H27N5O3

Molecular Weight: 457.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc3c(cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n3C[C@H]3CCCO3)c(=O)n2c1

Standard InChI:  InChI=1S/C26H27N5O3/c1-16-10-11-22-29-24-21(26(33)30(22)14-16)13-20(23(27)31(24)15-19-9-6-12-34-19)25(32)28-17(2)18-7-4-3-5-8-18/h3-5,7-8,10-11,13-14,17,19,27H,6,9,12,15H2,1-2H3,(H,28,32)/t17-,19-/m1/s1

Standard InChI Key:  JDVUJVYSVMTVON-IEBWSBKVSA-N

Alternative Forms

1. Parent:

   

   ALA4437321

   6-imino-13-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-N-[(1R)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-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: 457.53

Molecular Weight (Monoisotopic): 457.2114

AlogP: 3.11

#Rotatable Bonds: 5

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: 6.77

CX LogP: 2.23

CX LogD: 2.14

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.44

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