1-(4-(6-(3-Fluorophenyl)-2-(3-hydroxypropyl)-2H-indazol-3-yl)piperazin-1-yl)prop-2-en-1-one

ID: ALA5200494

PubChem CID: 168290765

Max Phase: Preclinical

Molecular Formula: C23H25FN4O2

Molecular Weight: 408.48

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2CCCO)CC1

Standard InChI:  InChI=1S/C23H25FN4O2/c1-2-22(30)26-10-12-27(13-11-26)23-20-8-7-18(17-5-3-6-19(24)15-17)16-21(20)25-28(23)9-4-14-29/h2-3,5-8,15-16,29H,1,4,9-14H2

Standard InChI Key:  HSZMCLVZKZIWPW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -3.6701    1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1950    1.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4078   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -2.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -4.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -2.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2575    0.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5200494

   ---

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: 408.48

Molecular Weight (Monoisotopic): 408.1962

AlogP: 3.06

#Rotatable Bonds: 6

Polar Surface Area: 61.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.56

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -1.06

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