Details of the Drug

General Information of Drug (ID: DMSGEU6)

Drug Name

JAB-3068

Synonyms

SHP2-IN-6; SCHEMBL19704279; JAB3068; NSC827676; NSC-827676; HY-131132; CS-0129188; 2169223-48-5

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

476.5

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C22H26F2N6O2S
IUPAC Name: 1-[4-[3-amino-5-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-2H-indol-1-yl]ethanone
Canonical SMILES: CC(=O)N1CC(C2=C1C=CC=C2SC3=NC=C(N=C3N)N4CCC5(CC4)COC[C@H]5N)(F)F
InChI: InChI=1S/C22H26F2N6O2S/c1-13(31)30-11-22(23,24)18-14(30)3-2-4-15(18)33-20-19(26)28-17(9-27-20)29-7-5-21(6-8-29)12-32-10-16(21)25/h2-4,9,16H,5-8,10-12,25H2,1H3,(H2,26,28)/t16-/m1/s1
InChIKey: HGYTYZKWKUXRKA-MRXNPFEDSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Protein-tyrosine phosphatase SHP-2 (PTPN11)	TT7WUAV	PTN11_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT03518554) A First in Human, Dose Escalation Study of JAB-3068 (SHP2 Inhibitor) in Adult Patients With Advanced Solid Tumors. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of AbbVie.