N-(cyanomethyl)-4-(2-(4-(3-oxomorpholino)phenylamino)pyrimidin-4-yl)benzamide

ID: ALA4470855

Chembl Id: CHEMBL4470855

Cas Number: 1841094-23-2

PubChem CID: 118574199

Max Phase: Preclinical

Molecular Formula: C23H20N6O3

Molecular Weight: 428.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4=O)cc3)n2)cc1

Standard InChI:  InChI=1S/C23H20N6O3/c24-10-12-25-22(31)17-3-1-16(2-4-17)20-9-11-26-23(28-20)27-18-5-7-19(8-6-18)29-13-14-32-15-21(29)30/h1-9,11H,12-15H2,(H,25,31)(H,26,27,28)

Standard InChI Key:  GCOZTZVZABCZPR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4470855

   Momelotinib metabolite M21

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: 428.45

Molecular Weight (Monoisotopic): 428.1597

AlogP: 2.50

#Rotatable Bonds: 6

Polar Surface Area: 120.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.17

CX Basic pKa: 1.97

CX LogP: 1.57

CX LogD: 1.57

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.86

References

1. Manevski N, King L, Pitt WR, Lecomte F, Toselli F..  (2019)  Metabolism by Aldehyde Oxidase: Drug Design and Complementary Approaches to Challenges in Drug Discovery.,  62  (24): [PMID:31385704] [10.1021/acs.jmedchem.9b00875]

2. Desai J, Patel B, Gite A, Panchal N, Gite S, Argade A, Kumar J, Sachchidanand S, Bandyopadhyay D, Ghoshdastidar K, Patel H, Chatterjee A, Mahapatra J, Sharma M, Giri P, Kumar S, Jain M, Sharma R, Desai R..  (2022)  Optimisation of momelotinib with improved potency and efficacy as pan-JAK inhibitor.,  66  [PMID:35413417] [10.1016/j.bmcl.2022.128728]

Source

Source(1):

• Scientific Literature