3-((3-(4-Acryloylpiperazin-1-yl)-6-(3-fluorophenyl)-2H-indazol-2-yl)methyl)benzonitrile

ID: ALA5207703

PubChem CID: 168297690

Max Phase: Preclinical

Molecular Formula: C28H24FN5O

Molecular Weight: 465.53

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2Cc2cccc(C#N)c2)CC1

Standard InChI:  InChI=1S/C28H24FN5O/c1-2-27(35)32-11-13-33(14-12-32)28-25-10-9-23(22-7-4-8-24(29)16-22)17-26(25)31-34(28)19-21-6-3-5-20(15-21)18-30/h2-10,15-17H,1,11-14,19H2

Standard InChI Key:  KVFGOJPVJZAJDY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5207703

   ---

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: 465.53

Molecular Weight (Monoisotopic): 465.1965

AlogP: 4.60

#Rotatable Bonds: 5

Polar Surface Area: 65.16

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.48

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.47

References

1. Feng X, Yan Z, Zhou F, Lou J, Lyu X, Ren X, Zeng Z, Liu C, Zhang S, Zhu D, Huang H, Yang J, Zhao Y..  (2022)  Discovery of a selective and covalent small-molecule inhibitor of BFL-1 protein that induces robust apoptosis in cancer cells.,  236  [PMID:35385805] [10.1016/j.ejmech.2022.114327]

Source

Source(1):

• Scientific Literature