Details of the Drug

General Information of Drug (ID: DM6K3JQ)

Drug Name

COTI-2

Synonyms

Coti-2; UNII-2BTA1O65BR; 2BTA1O65BR; 1039455-84-9; ZINC114475331; CS-8156; HY-19896; 1-Piperazinecarbothioic acid, 4-(2-pyridinyl)-, 2-(6,7-dihydro-8(5H)-quinolinylidene)hydrazide

Indication

Disease Entry	ICD 11	Status	REF
Cervical cancer	2C77.0	Phase 1	[1]
Endometrial cancer	2C76	Phase 1	[1]
Fallopian tube cancer	2C74	Phase 1	[1]
Head and neck cancer	2D42	Phase 1	[1]
Ovarian cancer	2C73	Phase 1	[1]
Peritoneal cavity cancer	2C51.Z	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

366.5

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C19H22N6S
IUPAC Name: N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-pyridin-2-ylpiperazine-1-carbothioamide
Canonical SMILES: C1CC2=C(/C(=N/NC(=S)N3CCN(CC3)C4=CC=CC=N4)/C1)N=CC=C2
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+
InChIKey: UTDAKQMBNSHJJB-CJLVFECKSA-N