Details of the Drug

General Information of Drug (ID: DM059OH)

Drug Name

GSK3145095

Synonyms

1622849-43-7; CHEMBL4452233; (S)-5-benzyl-N-(7,9-difluoro-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-4H-1,2,4-triazole-3-carboxamide; UNII-B4D3WPS7JY; B4D3WPS7JY; SCHEMBL17312826; BCP31015; EX-A3069; BDBM50502339; s8845; GSK-3145095; HY-111946; CS-0094287; GSK-3145095; GSK 3145095; FC1=CC2=C(NC(=O)[C@H](CC2)NC(=O)C2=NN=C(CC3=CC=CC=C3)N2)C(F)=C1; (S)-5-Benzyl-N-(7,9-difluoro-2-oxo-2,3,4,5-tetrahydro-1hbenzo(b)azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (7,7-dimethyl-2- oxobicyclo(2.2.1)heptan-1-yl)

Indication

Disease Entry	ICD 11	Status	REF
Pancreatic cancer	2C10	Phase 1/2	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

397.4

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C20H17F2N5O2
IUPAC Name: 5-benzyl-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
Canonical SMILES: C1CC2=C(C(=CC(=C2)F)F)NC(=O)[C@H]1NC(=O)C3=NNC(=N3)CC4=CC=CC=C4
InChI: InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
InChIKey: ATQAGKAMBISZQM-HNNXBMFYSA-N

Cross-matching ID

PubChem CID: 118557502
CAS Number: 1622849-43-7
TTD ID: D0Z7BX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Receptor-interacting protein 1 (RIPK1)	TTAIQSN	RIPK1_HUMAN	Inhibitor	[2]

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

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT03681951) First-time-in-human (FTIH) Study of GSK3145095 Alone and in Combination With Other Anticancer Agents in Adults With Advanced Solid Tumors. U.S. National Institutes of Health.
2	Identification of a RIP1 Kinase Inhibitor Clinical Candidate (GSK3145095) for the Treatment of Pancreatic Cancer. ACS Med Chem Lett. 2019 May 9;10(6):857-862.