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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
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)

MIA Detail

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.