2-(3-(3-fluorobenzamido)phenyl)-4-((4-(4-methylpiperazin-1-yl)phenyl)amino)thiazole-5-carboxamide

ID: ALA4570521

PubChem CID: 155562686

Max Phase: Preclinical

Molecular Formula: C28H27FN6O2S

Molecular Weight: 530.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5cccc(F)c5)c4)sc3C(N)=O)cc2)CC1

Standard InChI:  InChI=1S/C28H27FN6O2S/c1-34-12-14-35(15-13-34)23-10-8-21(9-11-23)31-26-24(25(30)36)38-28(33-26)19-5-3-7-22(17-19)32-27(37)18-4-2-6-20(29)16-18/h2-11,16-17,31H,12-15H2,1H3,(H2,30,36)(H,32,37)

Standard InChI Key:  ZQZSPOVIAINDAN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.6693   -4.2878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   32.0954   -2.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3107   -2.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1392   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5185   -2.9893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4570521

   ---

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: 530.63

Molecular Weight (Monoisotopic): 530.1900

AlogP: 4.80

#Rotatable Bonds: 7

Polar Surface Area: 103.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.78

CX Basic pKa: 7.97

CX LogP: 6.16

CX LogD: 5.49

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.32

Np Likeness Score: -1.99

References

1. Guo X, Yang D, Fan Z, Zhang N, Zhao B, Huang C, Wang F, Ma R, Meng M, Deng Y..  (2019)  Discovery and structure-activity relationship of novel diphenylthiazole derivatives as BTK inhibitor with potent activity against B cell lymphoma cell lines.,  178  [PMID:31234030] [10.1016/j.ejmech.2019.06.035]

Source

Source(1):

• Scientific Literature