(4-(4-(3-amino-1H-indazol-4-yl)benzoyl)piperazin-1-yl)(4-chloro-3-(trifluoromethyl)phenyl)Methanone

ID: ALA4559987

PubChem CID: 155510457

Max Phase: Preclinical

Molecular Formula: C26H21ClF3N5O2

Molecular Weight: 527.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)c(C(F)(F)F)c5)CC4)cc3)c12

Standard InChI:  InChI=1S/C26H21ClF3N5O2/c27-20-9-8-17(14-19(20)26(28,29)30)25(37)35-12-10-34(11-13-35)24(36)16-6-4-15(5-7-16)18-2-1-3-21-22(18)23(31)33-32-21/h1-9,14H,10-13H2,(H3,31,32,33)

Standard InChI Key:  ZNCNGTHIJNBYED-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   26.3725   -4.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4559987

   ---

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: 527.93

Molecular Weight (Monoisotopic): 527.1336

AlogP: 5.08

#Rotatable Bonds: 3

Polar Surface Area: 95.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.37

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -1.12

References

1. Pan X, Liang L, Sun Y, Si R, Zhang Q, Wang J, Fu J, Zhang J, Zhang J..  (2019)  Discovery of novel Bcr-Abl^T315I inhibitors with flexible linker. Part 1: Confirmation optimization of phenyl-1H-indazol-3-amine as hinge binding moiety.,  178  [PMID:31185413] [10.1016/j.ejmech.2019.05.091]

Source

Source(1):

• Scientific Literature