Details of the Drug

General Information of Drug (ID: DM4XMF7)

Drug Name
LY2606368
Synonyms
prexasertib; Prexasertib; 1234015-52-1; UNII-820NH671E6; LY-2606368; 820NH671E6; Prexasertib [USAN]; 5-((5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)pyrazine-2-carbonitrile; 5-({5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl}amino)pyrazine-2-carbonitrile; 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile; SCHEMBL1975451; GTPL9549; SCHEMBL19457660; SCHEMBL18989301; CHEMBL3544911; EX-A758; DOTGPNHGTYJDEP-UHFFFAOYSA-N; AOB87325; ZINC95837013
Indication
Disease Entry ICD 11 Status REF
Ovarian cancer 2C73 Phase 2 [1]
Small-cell lung cancer 2C25.Y Phase 2 [1]
Head and neck cancer 2D42 Phase 1 [1]
Solid tumour/cancer 2A00-2F9Z Phase 1 [2]
Squamous cell anal carcinoma 2C00.3 Phase 1 [3]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 365.4
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H19N7O2
IUPAC Name
5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
Canonical SMILES
COC1=C(C(=CC=C1)OCCCN)C2=CC(=NN2)NC3=NC=C(N=C3)C#N
InChI
InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)
InChIKey
DOTGPNHGTYJDEP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46700756
CAS Number
1234015-52-1
DrugBank ID
DB12008
TTD ID
D08UUL
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Checkpoint kinase-1 (CHK1) TTTU902 CHK1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Ovarian cancer
ICD Disease Classification 2C73
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Checkpoint kinase-1 (CHK1) DTT CHEK1 7.22E-191 1.43 4.74
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Clinical pipeline report, company report or official report of Eli Lilly.
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)