N-(2-(4-(3-(4-(1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-4-(trifluoromethyl)phenyl)piperazin-1-yl)-2-oxoethyl)acrylamide

ID: ALA4513304

PubChem CID: 155538868

Max Phase: Preclinical

Molecular Formula: C28H24F3N5O4

Molecular Weight: 551.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1

Standard InChI:  InChI=1S/C28H24F3N5O4/c1-2-22(37)33-15-23(38)36-11-9-35(10-12-36)16-7-8-20(28(29,30)31)18(13-16)24-25(27(40)34-26(24)39)19-14-32-21-6-4-3-5-17(19)21/h2-8,13-14,32H,1,9-12,15H2,(H,33,37)(H,34,39,40)

Standard InChI Key:  NYTXQRHJIKPXKY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 37 39  2  0
 38 40  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513304

   ---

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: 551.53

Molecular Weight (Monoisotopic): 551.1780

AlogP: 2.70

#Rotatable Bonds: 6

Polar Surface Area: 114.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.87

CX Basic pKa: 2.28

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -0.73

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