ID: ALA5208298

Max Phase: Preclinical

Molecular Formula: C29H31N7O2

Molecular Weight: 509.61

Representations

Canonical SMILES:  N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CC6CC(C5)O6)CC4)cc3)n2)cc1

Standard InChI:  InChI=1S/C29H31N7O2/c30-12-14-31-28(37)21-3-1-20(2-4-21)27-9-13-32-29(34-27)33-22-5-7-23(8-6-22)35-15-10-24(11-16-35)36-18-25-17-26(19-36)38-25/h1-9,13,24-26H,10-11,14-19H2,(H,31,37)(H,32,33,34)

Standard InChI Key:  MCYIJFIRVPYHPF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 509.61

Molecular Weight (Monoisotopic): 509.2539

AlogP: 3.58

#Rotatable Bonds: 7

Polar Surface Area: 106.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.73

CX LogP: 2.74

CX LogD: 2.24

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.47

Np Likeness Score: -1.24

References

1. 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