(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 Number	1349719-98-7
PubChem CID	54670351
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
Molecular Formula	C27H34ClN7OS
Molecular Weight	540.1
XLogP	3.5
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	37
Formal Charge	0
Complexity	817

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

CAS: 1349719-98-7

CID: 54670351

Formula: C27H34ClN7OS

MW: 540.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	540.1
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	539.2234076
Monoisotopic Mass	539.2234076
Topological Polar Surface Area	107 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	817
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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