Gamendazole

ID: ALA514569

Chembl Id: CHEMBL514569

Cas Number: 877766-45-5

PubChem CID: 11212172

Max Phase: Preclinical

Molecular Formula: C18H11Cl2F3N2O2

Molecular Weight: 415.20

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Gamendazole | Gamendazole|877773-32-5|X75Z3RSN5M|CHEBI:90703|877766-45-5|3-(1-(2,4-dichlorobenzyl)-6-(trifluoromethyl)-1h-indazol-3-yl)acrylic acid|(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid|2-Propenoic acid, 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-3-yl]-|3-(1-((2,4-Dichlorophenyl)methyl)-6-(trifluoromethyl)-1H-indazol-3-yl)-2-propenoic acid|trans-3-(1-(2,4-Dichlorobenzyl)-6-trifluoromethyl-1H-indazol-3-yl)-2-propenoic acid|trShow More⌵

Canonical SMILES:  O=C(O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12

Standard InChI:  InChI=1S/C18H11Cl2F3N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5+

Standard InChI Key:  KYYQMVUKYQCSQY-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA514569

   GAMENDAZOLE

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: 415.20

Molecular Weight (Monoisotopic): 414.0150

AlogP: 5.51

#Rotatable Bonds: 4

Polar Surface Area: 55.12

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.64

CX Basic pKa: 1.10

CX LogP: 5.63

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -1.15

References

1. Lu Y, Ansar S, Michaelis ML, Blagg BS..  (2009)  Neuroprotective activity and evaluation of Hsp90 inhibitors in an immortalized neuronal cell line.,  17  (4): [PMID:19138859] [10.1016/j.bmc.2008.12.047]

2. Burglová K, Rylová G, Markos A, Prichystalova H, Soural M, Petracek M, Medvedikova M, Tejral G, Sopko B, Hradil P, Dzubak P, Hajduch M, Hlavac J..  (2018)  Identification of Eukaryotic Translation Elongation Factor 1-α 1 Gamendazole-Binding Site for Binding of 3-Hydroxy-4(1 H)-quinolinones as Novel Ligands with Anticancer Activity.,  61  (7): [PMID:29498519] [10.1021/acs.jmedchem.8b00078]

Source

Source(1):

• Scientific Literature