2-imino-10-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: ALA4441714

Chembl Id: CHEMBL4441714

PubChem CID: 124576372

Max Phase: Preclinical

Molecular Formula: C26H27N5O3

Molecular Weight: 457.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccn2c(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n(C[C@H]4CCCO4)c3nc12

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

Standard InChI Key:  IOBSCCLZUBBZDP-IEBWSBKVSA-N

Alternative Forms

1. Parent:

   

   ALA4441714

   ---

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: 2.39

CX LogD: 2.30

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.30

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