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

ID: ALA4536906

PubChem CID: 155548652

Max Phase: Preclinical

Molecular Formula: C26H26N6O3S

Molecular Weight: 502.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccco5)c4)sc3C(N)=O)cc2)CC1

Standard InChI:  InChI=1S/C26H26N6O3S/c1-31-11-13-32(14-12-31)20-9-7-18(8-10-20)28-24-22(23(27)33)36-26(30-24)17-4-2-5-19(16-17)29-25(34)21-6-3-15-35-21/h2-10,15-16,28H,11-14H2,1H3,(H2,27,33)(H,29,34)

Standard InChI Key:  HUUSMUGRLZRQKZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4536906

   ---

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: 502.60

Molecular Weight (Monoisotopic): 502.1787

AlogP: 4.25

#Rotatable Bonds: 7

Polar Surface Area: 116.73

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.46

CX Basic pKa: 7.97

CX LogP: 5.08

CX LogD: 4.41

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.97

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