3-(5-(4-acryloylpiperazin-1-yl)-2-(trifluoromethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dione

ID: ALA4522075

PubChem CID: 155542904

Max Phase: Preclinical

Molecular Formula: C25H20F3N5O3

Molecular Weight: 495.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ncccc45)C(=O)NC3=O)c2)CC1

Standard InChI:  InChI=1S/C25H20F3N5O3/c1-2-19(34)33-10-8-32(9-11-33)14-5-6-18(25(26,27)28)16(12-14)20-21(24(36)31-23(20)35)17-13-30-22-15(17)4-3-7-29-22/h2-7,12-13H,1,8-11H2,(H,29,30)(H,31,35,36)

Standard InChI Key:  TZJNLXQOAICYQK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4522075

   ---

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: 495.46

Molecular Weight (Monoisotopic): 495.1518

AlogP: 2.98

#Rotatable Bonds: 4

Polar Surface Area: 98.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.87

CX Basic pKa: 3.18

CX LogP: 2.77

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -0.71

References

1. Shi L, Zhong Z, Li X, Zhou Y, Pan Z..  (2019)  Discovery of an Orally Available Janus Kinase 3 Selective Covalent Inhibitor.,  62  (2): [PMID:30615446] [10.1021/acs.jmedchem.8b01823]

Source

Source(1):

• Scientific Literature