GSK1016790A 1mg

CAT: 0628-A15854-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0628-A15854-1Size:1 mg

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CAS Number

942206-85-1

Chemical Information

Gsk 10116790A

GSK1016790A is a tertiary carboxamide that is piperazine in which one of the amino groups has undergone condensation with the carboxy group of N-[(2,4-dichlorophenyl)sulfonyl]-L-serine, while the other has undergone condensation with the carboxy group of N-(1-benzothiophen-2-ylcarbonyl)-L-leucine. It is a cell-permeable, potent and selective agonist of the TRPV4 (transient receptor potential vanilloid 4) channel. It has a role as a TRPV4 agonist. It is a tertiary carboxamide, a dichlorobenzene, an aromatic primary alcohol, a sulfonamide, a member of 1-benzothiophenes and a N-acylpiperazine.

CAS Number	942206-85-1
PubChem CID	23630211
IUPAC Name	N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
Molecular Formula	C28H32Cl2N4O6S2
Molecular Weight	655.6
XLogP	4.4
Topological Polar Surface Area	173
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Heavy Atom Count	42
Formal Charge	0
Complexity	1070

SMILES

CC(C)C[C@@H](C(=O)N1CCN(CC1)C(=O)[C@H](CO)NS(=O)(=O)C2=C(C=C(C=C2)Cl)Cl)NC(=O)C3=CC4=CC=CC=C4S3

InChI

InChI=1S/C28H32Cl2N4O6S2/c1-17(2)13-21(31-26(36)24-14-18-5-3-4-6-23(18)41-24)27(37)33-9-11-34(12-10-33)28(38)22(16-35)32-42(39,40)25-8-7-19(29)15-20(25)30/h3-8,14-15,17,21-22,32,35H,9-13,16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1

InChIKey

IVYQPSHHYIAUFO-VXKWHMMOSA-N

Chemical Structure

2D Structure

CAS: 942206-85-1

CID: 23630211

Formula: C28H32Cl2N4O6S2

MW: 655.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	655.6
XLogP3	4.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	654.1140325
Monoisotopic Mass	654.1140325
Topological Polar Surface Area	173 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1070
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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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