1-(5-Ethyl-isoxazol-3-yl)-3-(4-{2-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-ylamino]-thiazol-5-yl}phenyl)urea

ID: ALA4448433

Chembl Id: CHEMBL4448433

PubChem CID: 130313537

Max Phase: Preclinical

Molecular Formula: C25H29N9O2S

Molecular Weight: 519.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)ncn4)s3)cc2)no1

Standard InChI:  InChI=1S/C25H29N9O2S/c1-3-19-13-22(32-36-19)30-24(35)29-18-7-5-17(6-8-18)20-15-26-25(37-20)31-21-14-23(28-16-27-21)34-11-9-33(4-2)10-12-34/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,26,27,28,31)(H2,29,30,32,35)

Standard InChI Key:  YRQLHEOCJDBHLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4448433

   ---

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: 519.64

Molecular Weight (Monoisotopic): 519.2165

AlogP: 4.68

#Rotatable Bonds: 8

Polar Surface Area: 124.34

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.25

CX Basic pKa: 7.49

CX LogP: 4.48

CX LogD: 4.35

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -2.11

References

1. Wu TS, Lin WH, Tsai HJ, Hsueh CC, Hsu T, Wang PC, Lin HY, Peng YH, Lu CT, Lee LC, Tu CH, Kung FC, Shiao HY, Yeh TK, Song JS, Chang JY, Su YC, Chen LT, Chen CT, Jiaang WT, Wu SY..  (2019)  Discovery of Conformational Control Inhibitors Switching off the Activated c-KIT and Targeting a Broad Range of Clinically Relevant c-KIT Mutants.,  62  (8): [PMID:30968693] [10.1021/acs.jmedchem.8b01845]

Source

Source(1):

• Scientific Literature