Details of the Drug

General Information of Drug (ID: DMNGCAD)

Drug Name
Rova-T
Synonyms
rovalpituzumab tesirine; Rovalpituzumab Tesirine; Rova-t; Rovalpituzumab-Tesirin; UNII-P256HB60FF; Rovalpituzumab tesirine [INN]; P256HB60FF; Rovalpituzumab tesirine [WHO-DD]; Rovalpituzumab tesirine [USAN:INN]; SC0002; 1613313-09-9
Indication
Disease Entry ICD 11 Status REF
Small-cell lung cancer 2C25.Y Phase 3 [1]
Neuroendocrine cancer 2B72.1 Phase 1 [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1617.8
Logarithm of the Partition Coefficient (xlogp) -1.6
Rotatable Bond Count (rotbonds) 53
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 28
Chemical Identifiers
Formula
C78H108N10O25S
IUPAC Name
(2R)-3-[(3R)-1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid
Canonical SMILES
CC1=CN2[C@@H](C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N([C@H]([C@@H]6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN8C(=O)C[C@H](C8=O)SC[C@@H](C(=O)O)N)OC
InChI
InChI=1S/C78H108N10O25S/c1-49(2)70(84-68(90)16-21-103-23-25-105-27-29-107-31-33-109-35-36-110-34-32-108-30-28-106-26-24-104-22-17-80-67(89)15-18-85-69(91)43-66(76(85)97)114-48-58(79)77(98)99)72(93)82-52(5)71(92)83-54-13-11-53(12-14-54)47-113-78(100)88-60-42-65(63(102-7)40-57(60)74(95)87-46-51(4)38-61(87)75(88)96)112-20-10-8-9-19-111-64-41-59-56(39-62(64)101-6)73(94)86-45-50(3)37-55(86)44-81-59/h11-14,39-42,44-46,49,52,55,58,61,66,70,75,96H,8-10,15-38,43,47-48,79H2,1-7H3,(H,80,89)(H,82,93)(H,83,92)(H,84,90)(H,98,99)/t52-,55-,58-,61-,66+,70-,75-/m0/s1
InChIKey
NQUUPTGRJYIXSL-YPDXTJLXSA-N
Cross-matching ID
PubChem CID
131954443
CAS Number
1613313-09-9
UNII
P256HB60FF
DrugBank ID
DB13017
TTD ID
D06WOF
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
Delta-like protein 3 (DLL3) TT1C9K6 DLL3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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 the Pharmaceutical Research and Manufacturers of America (PhRMA)