ID: ALA5206323

Max Phase: Preclinical

Molecular Formula: C30H32N6O3

Molecular Weight: 524.63

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)c1

Standard InChI:  InChI=1S/C30H32N6O3/c1-4-27(37)32-24-7-5-6-20(16-24)19-36-28(38)11-9-23-18-31-30(34-29(23)36)33-25-10-8-22(17-26(25)39-3)21-12-14-35(2)15-13-21/h4-11,16-18,21H,1,12-15,19H2,2-3H3,(H,32,37)(H,31,33,34)

Standard InChI Key:  DCZGCOXWEMWFFH-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: 524.63

Molecular Weight (Monoisotopic): 524.2536

AlogP: 4.53

#Rotatable Bonds: 8

Polar Surface Area: 101.38

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.96

CX Basic pKa: 9.07

CX LogP: 4.30

CX LogD: 2.63

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -1.04

References

1. Su W, Chen Z, Liu M, He R, Liu C, Li R, Gao M, Zheng M, Tu Z, Zhang Z, Xu T..  (2022)  Design, synthesis and structure-activity relationship studies of pyrido[2,3-d]pyrimidin-7-ones as potent Janus Kinase 3 (JAK3) covalent inhibitors.,  64  [PMID:35306167] [10.1016/j.bmcl.2022.128680]

Source

Source(1):

• Scientific Literature