Coti-2

Synopsis, Chemistry

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Also known as: Coti-2, 2bta1o65br, 1039455-84-9, Unii-2bta1o65br, Coti-2 [who-dd], N'-(6,7-dihydroquinolin-8(5h)-ylidene)-4-(pyridin-2-yl)piperazine-1-carbothiohydrazide

Molecular Formula

C₁₉H₂₂N₆S

Molecular Weight

366.5 g/mol

InChI Key

UTDAKQMBNSHJJB-CJLVFECKSA-N

FDA UNII

2BTA1O65BR

Mutant p53 Activator COTI-2 is an orally available third generation thiosemicarbazone and activator of mutant forms of the p53 protein, with potential antineoplastic activity. Upon oral administration, mutant p53 activator COTI-2 targets and binds to the misfolded mutant forms of the p53 protein, which induces a conformational change that normalizes p53 and restores its activity. This induces apoptosis in tumor cells in which the p53 protein is mutated. In addition, COTI-2 inhibits the activation of Akt2 and prevents the activation of the PI3K/AKT/mTOR pathway, thereby inducing apoptosis in cancer cells in which this pathway is overexpressed. p53, a tumor suppressor protein, plays a key role in controlling cellular proliferation and survival. High levels of mutant p53 are seen in many cancers and are associated with uncontrolled cellular growth.

1 2D Structure

Coti-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-pyridin-2-ylpiperazine-1-carbothioamide

2.1.2 InChI

InChI=1S/C19H22N6S/c26-19(23-22-16-7-3-5-15-6-4-10-21-18(15)16)25-13-11-24(12-14-25)17-8-1-2-9-20-17/h1-2,4,6,8-10H,3,5,7,11-14H2,(H,23,26)/b22-16+

2.1.3 InChI Key

UTDAKQMBNSHJJB-CJLVFECKSA-N

2.1.4 Canonical SMILES

C1CC2=C(C(=NNC(=S)N3CCN(CC3)C4=CC=CC=N4)C1)N=CC=C2

2.1.5 Isomeric SMILES

C1CC2=C(/C(=N/NC(=S)N3CCN(CC3)C4=CC=CC=N4)/C1)N=CC=C2

2.2 Other Identifiers

2.2.1 UNII

2BTA1O65BR

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Coti-2

2. 2bta1o65br

3. 1039455-84-9

4. Unii-2bta1o65br

5. Coti-2 [who-dd]

6. N'-(6,7-dihydroquinolin-8(5h)-ylidene)-4-(pyridin-2-yl)piperazine-1-carbothiohydrazide

7. Akos037648499

8. Zinc114475331

9. Cs-8156

10. Bs-14252

11. Hy-19896

2.4 Create Date

2015-07-11

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₂N₆S
Molecular Weight	366.5 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	366.16266590 g/mol
Monoisotopic Mass	366.16266590 g/mol
Topological Polar Surface Area	88.7 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	516
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1