3-(3-(4-acryloylpiperazin-1-yl)-4-fluorophenyl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione

ID: ALA4537868

PubChem CID: 155548728

Max Phase: Preclinical

Molecular Formula: C25H21FN4O3

Molecular Weight: 444.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCN(c2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)ccc2F)CC1

Standard InChI:  InChI=1S/C25H21FN4O3/c1-2-21(31)30-11-9-29(10-12-30)20-13-15(7-8-18(20)26)22-23(25(33)28-24(22)32)17-14-27-19-6-4-3-5-16(17)19/h2-8,13-14,27H,1,9-12H2,(H,28,32,33)

Standard InChI Key:  ZVUGNELWLPAZQJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537868

   ---

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: 444.47

Molecular Weight (Monoisotopic): 444.1598

AlogP: 2.71

#Rotatable Bonds: 4

Polar Surface Area: 85.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.87

CX Basic pKa: ┄

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -0.51

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