2-(4-(1-(but-3-yn-1-yl)-3-(trifluoromethyl)-1H-pyrazol-4-yl)-1H-indole-1-carbonyl)pyrrolidine-1-carbonitrile

ID: ALA5185124

Chembl Id: CHEMBL5185124

PubChem CID: 168282590

Max Phase: Preclinical

Molecular Formula: C22H18F3N5O

Molecular Weight: 425.41

Names and Identifiers

Canonical SMILES:  C#CCCn1cc(-c2cccc3c2ccn3C(=O)C2CCCN2C#N)c(C(F)(F)F)n1

Standard InChI:  InChI=1S/C22H18F3N5O/c1-2-3-11-29-13-17(20(27-29)22(23,24)25)15-6-4-7-18-16(15)9-12-30(18)21(31)19-8-5-10-28(19)14-26/h1,4,6-7,9,12-13,19H,3,5,8,10-11H2

Standard InChI Key:  ZQBSDVXCDQHXJS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5185124

   ---

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: 425.41

Molecular Weight (Monoisotopic): 425.1463

AlogP: 4.13

#Rotatable Bonds: 4

Polar Surface Area: 66.85

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.19

References

1. Hafez N, Modather El-Awadly Z, Arafa RK..  (2022)  UCH-L3 structure and function: Insights about a promising drug target.,  227  [PMID:34752952] [10.1016/j.ejmech.2021.113970]

Source

Source(1):

• Scientific Literature