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(S) -JQ-35 50mg

CAT: 0628-A18730-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A18730-50Size:50 mg
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CAS Number
1349719-98-7

Chemical Information

Ro-6870810

RO-6870810 is under investigation in clinical trial NCT02308761 (A Study of RO6870810/TEN-010 in Participants With Acute Myeloid Leukemia and Myelodysplastic Syndrome).

CAS Number1349719-98-7
PubChem CID54670351
IUPAC Name2-[(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
Molecular FormulaC27H34ClN7OS
Molecular Weight540.1
XLogP3.5
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity817
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
Chemical Structure
2D Structure
2D structure of Ro-6870810
CAS: 1349719-98-7
CID: 54670351
Formula: C27H34ClN7OS
MW: 540.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight540.1
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass539.2234076
Monoisotopic Mass539.2234076
Topological Polar Surface Area107 Ų
Heavy Atom Count37
Formal Charge0
Complexity817
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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