Details of the Drug

General Information of Drug (ID: DM7H6XI)

Drug Name
RO6870810
Synonyms
JQ-35, (S)-; (S)-JQ-35; 1349719-98-7; (S)-JQ35; Bet inhibitor TEN-010; UNII-TA3QN7788D; TA3QN7788D; TEN-010; Ro-6870810; (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(3-(4-methylpiperazin-1-yl)propyl)acetamide; SCHEMBL881288; TEN010; CHEMBL4297423; Rg 6146; EX-A3890; NSC816555; DB15151; NSC-816555; SB19675; HY-117286; CS-0064969; Q27896195; C1CN(C)CCN1CCCNC(=O)C[C@H]1C2=NN=C(C)N2C(SC(C)=C2C)=C2C(C=2C=CC(Cl)=CC=2)=N1; 6H-Thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-6-acetamide, 4-(4-chlorophenyl)-2,3,9-trimethyl-N-(3-(4-methyl-1-piperazinyl)propyl)-, (6S)-
Indication
Disease Entry ICD 11 Status REF
Multiple myeloma 2A83 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 540.1
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C27H34ClN7OS
IUPAC Name
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
Canonical SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCN4CCN(CC4)C)C5=CC=C(C=C5)Cl)C
InChI
InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1
InChIKey
PKQXLRYFPSZKDU-QFIPXVFZSA-N
Cross-matching ID
PubChem CID
54670351
ChEBI ID
CHEMBL4297423
CAS Number
1349719-98-7
UNII
TA3QN7788D
DrugBank ID
DB15151
TTD ID
D15ZUR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bromodomain and extraterminal domain protein (BET) TTE4BSY NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT03068351) Study of Bromodomain and Extra-Terminal Protein (BET) Inhibitor RO6870810 as Mono- and Combination Therapy in Advanced Multiple Myeloma. U.S. National Institutes of Health.
2 A Phase 1 study of RO6870810, a novel bromodomain and extra-terminal protein inhibitor, in patients with NUT carcinoma, other solid tumours, or diffuse large B-cell lymphoma. Br J Cancer. 2021 Feb;124(4):744-753.