Details of the Drug

General Information of Drug (ID: DMC5SAW)

Drug Name
LY3039478
Synonyms
LY3039478; Crenigacestat; 1421438-81-4; LY-3039478; UNII-923X28214S; 4,4,4-Trifluoro-N-((S)-1-(((S)-5-(2-hydroxyethyl)-6-oxo-6,7-dihydro-5H-benzo[d]pyrido[2,3-b]azepin-7-yl)amino)-1-oxopropan-2-yl)butanamide; 923X28214S; butanamide, n-[(1s)-2-[[(7s)-6,7-dihydro-5-(2-hydroxyethyl)-6-oxo-5h-pyrido[3,2-a][3]benzazepin-7-yl]amino]-1-methyl-2-oxoethyl]-4,4,4-trifluoro-; Butanamide, N-((1S)-2-(((7S)-6,7-dihydro-5-(2-hydroxyethyl)-6-oxo-5H-pyrido(3,2-a)(3)benzazepin-7-yl)amino)-1-methyl-2-oxoethyl)-4,4,4-trifluoro-
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1/2 [1]
T-cell acute lymphoblastic leukaemia 2A90.5 Phase 1/2 [2]
Lymphoma 2A80-2A86 Phase 1 [3]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 464.4
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C22H23F3N4O4
IUPAC Name
4,4,4-trifluoro-N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
Canonical SMILES
C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=C(N=CC=C3)N(C1=O)CCO)NC(=O)CCC(F)(F)F
InChI
InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1
InChIKey
YCBAQKQAINQRFW-UGSOOPFHSA-N
Cross-matching ID
PubChem CID
71236992
CAS Number
1421438-81-4
DrugBank ID
DB12050
TTD ID
D08WOW
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
Notch-1 receptor (NOTCH1) TTB1STW NOTC1_HUMAN Inhibitor [2]
Notch-4 receptor (NOTCH4) TTXDIK2 NOTC4_HUMAN Inhibitor [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02784795) A Study of LY3039478 in Participants With Advanced or Metastatic Solid Tumors. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 ClinicalTrials.gov (NCT01695005) A Study of LY3039478 in Participants With Advanced Cancer. U.S. National Institutes of Health.
4 J Clin Oncol 33, 2015 (suppl; abstr 2533).