3,5-difluoro-N-(3-(4-(((4-(4-methylpiperazin-1-yl)phenyl)amino)methyl)-1H-1,2,3-triazol-1-yl)phenyl)benzamide

ID: ALA5284741

Max Phase: Preclinical

Molecular Formula: C27H27F2N7O

Molecular Weight: 503.56

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(NCc3cn(-c4cccc(NC(=O)c5cc(F)cc(F)c5)c4)nn3)cc2)CC1

Standard InChI:  InChI=1S/C27H27F2N7O/c1-34-9-11-35(12-10-34)25-7-5-22(6-8-25)30-17-24-18-36(33-32-24)26-4-2-3-23(16-26)31-27(37)19-13-20(28)15-21(29)14-19/h2-8,13-16,18,30H,9-12,17H2,1H3,(H,31,37)

Standard InChI Key:  NKAAFQHJGCVXBL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5284741

   ---

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: 503.56

Molecular Weight (Monoisotopic): 503.2245

AlogP: 4.16

#Rotatable Bonds: 7

Polar Surface Area: 78.32

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.93

CX Basic pKa: 8.02

CX LogP: 4.29

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -2.14

References

1. Cui Y, Tan Z, Liu S, Cao Z, Shao B, Guo M, Jiang N, Zhai X..  (2022)  Fragment-based discovery of novel phenyltriazolyl derivatives as allosteric type-I^1/2 ALK inhibitors with promising antitumor effects.,  75  [PMID:36113668] [10.1016/j.bmcl.2022.128990]

Source

Source(1):

• Scientific Literature