N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-2-yl)thieno[2,3-b]pyridin-4-yloxy)phenylcarbamothioyl)-2-phenylacetamide

ID: ALA3764474

Chembl Id: CHEMBL3764474

PubChem CID: 127041351

Max Phase: Preclinical

Molecular Formula: C26H20FN5O2S2

Molecular Weight: 517.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ccnc1-c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2s1

Standard InChI:  InChI=1S/C26H20FN5O2S2/c1-32-12-11-28-24(32)22-15-18-20(9-10-29-25(18)36-22)34-21-8-7-17(14-19(21)27)30-26(35)31-23(33)13-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3,(H2,30,31,33,35)

Standard InChI Key:  ZMZOKLZTXMCMNW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764474

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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: 517.61

Molecular Weight (Monoisotopic): 517.1042

AlogP: 5.68

#Rotatable Bonds: 6

Polar Surface Area: 81.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.22

CX Basic pKa: 5.26

CX LogP: 5.39

CX LogD: 5.38

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -1.99

References

1. Zhang J, Jiang X, Jiang Y, Guo M, Zhang S, Li J, He J, Liu J, Wang J, Ouyang L..  (2016)  Recent advances in the development of dual VEGFR and c-Met small molecule inhibitors as anticancer drugs.,  108  [PMID:26717201] [10.1016/j.ejmech.2015.12.016]

Source

Source(1):

• Scientific Literature