4-((2-(3-(4-(4-(dimethylamino)piperidin-1-yl)phenyl)ureido)benzo[d]thiazol-6-yl)oxy)-N-methylpicolinamide

ID: ALA3800213

Chembl Id: CHEMBL3800213

PubChem CID: 127046299

Max Phase: Preclinical

Molecular Formula: C29H32N6O3S

Molecular Weight: 544.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(C5CCN(C(C)C)CC5)cc4)sc3c2)ccn1

Standard InChI:  InChI=1S/C29H32N6O3S/c1-18(2)35-14-11-20(12-15-35)19-4-6-21(7-5-19)32-28(37)34-29-33-24-9-8-22(17-26(24)39-29)38-23-10-13-31-25(16-23)27(36)30-3/h4-10,13,16-18,20H,11-12,14-15H2,1-3H3,(H,30,36)(H2,32,33,34,37)

Standard InChI Key:  IPLRKODPWNDSPS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3800213

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 544.68

Molecular Weight (Monoisotopic): 544.2257

AlogP: 6.08

#Rotatable Bonds: 7

Polar Surface Area: 108.48

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.29

CX Basic pKa: 9.63

CX LogP: 3.27

CX LogD: 3.09

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.75

References

1. El-Damasy AK, Lee JH, Seo SH, Cho NC, Pae AN, Keum G..  (2016)  Design and synthesis of new potent anticancer benzothiazole amides and ureas featuring pyridylamide moiety and possessing dual B-Raf(V600E) and C-Raf kinase inhibitory activities.,  115  [PMID:27017549] [10.1016/j.ejmech.2016.02.039]

Source

Source(1):

• Scientific Literature