4-(2-(3-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)benzo[d]thiazol-6-yloxy)-N-methylpicolinamide

ID: ALA4589373

PubChem CID: 142736778

Max Phase: Preclinical

Molecular Formula: C29H30F3N7O3S

Molecular Weight: 613.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(Cc2ccc(NC(=O)Nc3nc4ccc(Oc5ccnc(C(=O)NC)c5)cc4s3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C29H30F3N7O3S/c1-3-38-10-12-39(13-11-38)17-18-4-5-19(14-22(18)29(30,31)32)35-27(41)37-28-36-23-7-6-20(16-25(23)43-28)42-21-8-9-34-24(15-21)26(40)33-2/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,33,40)(H2,35,36,37,41)

Standard InChI Key:  SQQPRORGDVPLSI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4589373

   ---

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: 613.67

Molecular Weight (Monoisotopic): 613.2083

AlogP: 5.64

#Rotatable Bonds: 8

Polar Surface Area: 111.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.29

CX Basic pKa: 8.00

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: -1.94

References

1. Miao Q, Ma K, Chen D, Wu X, Jiang S..  (2019)  Targeting tropomyosin receptor kinase for cancer therapy.,  175  [PMID:31077998] [10.1016/j.ejmech.2019.04.053]

2. Ammazzalorso A, Carradori S, Amoroso R, Fernández IF..  (2020)  2-substituted benzothiazoles as antiproliferative agents: Novel insights on structure-activity relationships.,  207  [PMID:32898763] [10.1016/j.ejmech.2020.112762]

Source

Source(1):

• Scientific Literature