Details of the Drug

General Information of Drug (ID: DMRD1IW)

Drug Name

SCO-088

Synonyms

Vodobatinib; UNII-N8Q12KU2SW; N8Q12KU2SW; Vodobatinib (USAN); Vodobatinib [USAN]; K0706; 2-chloro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide; 1388803-90-4; SUNK706; SCO088; SUN-K706; CHEMBL4130229; SCHEMBL15363815; GTPL11191; WHO 11506; D11786; 4-Methyl-3-quinolin-3-ylethynylbenzoic acid N'-(2-chloro-6-methylbenzoyl) hydrazide

Indication

Disease Entry	ICD 11	Status	REF
Chronic myeloid leukaemia	2A20	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

453.9

Logarithm of the Partition Coefficient (xlogp)

6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C27H20ClN3O2
IUPAC Name: 2-chloro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide
Canonical SMILES: CC1=C(C(=CC=C1)Cl)C(=O)NNC(=O)C2=CC(=C(C=C2)C)C#CC3=CC4=CC=CC=C4N=C3
InChI: InChI=1S/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)
InChIKey: ZQOBVMHBVWNVBG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 89884852
CAS Number: 1388803-90-4
TTD ID: DL8T4I

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fusion protein Bcr-Abl (Bcr-Abl)	TTS7G69	BCR_HUMAN-ABL1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of Sun Pharma Advanced Research Company.