1-(4,7-dimethylbenzo[d]thiazol-2-yl)-3-(3-fluoro-4-((6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinolin-4-yl)oxy)phenyl)urea

ID: ALA5282538

Max Phase: Preclinical

Molecular Formula: C34H37FN6O4S

Molecular Weight: 644.77

Names and Identifiers

Canonical SMILES:  COc1cc2c(Oc3ccc(NC(=O)Nc4nc5c(C)ccc(C)c5s4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1

Standard InChI:  InChI=1S/C34H37FN6O4S/c1-21-6-7-22(2)32-31(21)38-34(46-32)39-33(42)37-23-8-9-28(25(35)18-23)45-27-10-11-36-26-20-30(29(43-4)19-24(26)27)44-17-5-12-41-15-13-40(3)14-16-41/h6-11,18-20H,5,12-17H2,1-4H3,(H2,37,38,39,42)

Standard InChI Key:  HCFQGEBJNFKRJB-UHFFFAOYSA-N

Molfile:  

 
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 39 44  1  0
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 41 46  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5282538

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 644.77

Molecular Weight (Monoisotopic): 644.2581

AlogP: 7.06

#Rotatable Bonds: 10

Polar Surface Area: 101.08

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.37

CX Basic pKa: 7.28

CX LogP: 5.45

CX LogD: 5.39

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: -1.68

References

1. Parikh PK, Ghate MD..  (2018)  Recent advances in the discovery of small molecule c-Met Kinase inhibitors.,  143  [PMID:29157685] [10.1016/j.ejmech.2017.08.044]

Source

Source(1):

• Scientific Literature