VKS

(3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

Created:	2020-08-24
Last modified:	2020-09-23

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1 entries where VKS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	2
Bond Count	55
Aromatic Bond Count	12

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Chemical Component Summary
Name	(3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
Systematic Name (OpenEye OEToolkits)	(3~{S},4~{S})-8-[6-azanyl-5-(2-azanyl-3-chloranyl-pyridin-4-yl)sulfanyl-pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
Formula	C₁₈ H₂₄ Cl N₇ O S
Molecular Weight	421.947
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(c(c(N)n1)Cl)Sc2ncc(nc2N)N4CCC3(C(C(OC3)C)N)CC4
SMILES	CACTVS	3.385	C[CH]1OCC2(CCN(CC2)c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)[CH]1N
SMILES	OpenEye OEToolkits	2.0.7	CC1C(C2(CCN(CC2)c3cnc(c(n3)N)Sc4ccnc(c4Cl)N)CO1)N
Canonical SMILES	CACTVS	3.385	C[C@@H]1OCC2(CCN(CC2)c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)[C@@H]1N
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]1[C@H](C2(CCN(CC2)c3cnc(c(n3)N)Sc4ccnc(c4Cl)N)CO1)N
InChI	InChI	1.03	InChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,14+/m0/s1
InChIKey	InChI	1.03	UCJZOKGUEJUNIO-IINYFYTJSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB19137
Name	Batoprotafib
Groups	investigational
Description	Batoprotafib is under investigation in clinical trial NCT04330664 (Adagrasib in Combination With TNO155 in Patients With Cancer (KRYSTAL 2)).
Synonyms	PTPN11 inhibitor TNO155 (3s,4s)-8-(6-amino-5-((2-amino-3-chloropyridin-4-yl)sulfanyl)pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro(4.5)decan-4-amine Batoprotafib SHP2 inhibitor TNO155
CAS number	1801765-04-7