N-(3-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)methyl)phenyl)acrylamide

ID: ALA5194482

PubChem CID: 153636290

Max Phase: Preclinical

Molecular Formula: C28H29N7O2

Molecular Weight: 495.59

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1

Standard InChI:  InChI=1S/C28H29N7O2/c1-3-25(36)30-23-6-4-5-20(17-23)19-35-26(37)12-7-21-18-29-28(32-27(21)35)31-22-8-10-24(11-9-22)34-15-13-33(2)14-16-34/h3-12,17-18H,1,13-16,19H2,2H3,(H,30,36)(H,29,31,32)

Standard InChI Key:  IWZBRDQHSFANGJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5194482

   ---

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

Calculated Properties

Molecular Weight: 495.59

Molecular Weight (Monoisotopic): 495.2383

AlogP: 3.46

#Rotatable Bonds: 7

Polar Surface Area: 95.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 3.92

CX LogD: 3.26

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.37

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