NIM258

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Description

NIM258 is a potent nonimmunosuppressive cyclophilin inhibitor (cyclophilin A Kd = 1.2 nM) with anti-HCV activity (EC50 = 40 nM) . NIM258 can be used for HCV infection research[1].

CAS Number

1589093-01-5

UNSPSC

12352005

Target

Cyclophilin; HCV

Related Pathways

Anti-infection; Immunology/Inflammation

Applications

COVID-19-anti-virus

Field of Research

Infection

Smiles

COCCN(CC1)CCN1C[C@H]([C@@](N2C)([H])C(N[C@H](C(N([C@H](C(N[C@H](C(N[C@@H](C(N([C@H](C(N(C)[C@@H](CC(C)C)C(N(C)[C@H](C(C)C)C(N(C)[C@]([C@H](O)[C@H](C)C/C=C/C)([H])C(N[C@](CC)([H])C(N(C)[C@H](C)C2=O)=O)=O)=O)=O)=O)CC(C)C)C)=O)C)=O)C)=O)CC(C)C)C)=O)C(C)C)=O)C

Molecular Formula

C69H125N13O13

Molecular Weight

1344.81

References & Citations

[1]Fu J, et al. Potent nonimmunosuppressive cyclophilin inhibitors with improved pharmaceutical properties and decreased transporter inhibition. J Med Chem. 2014 Oct 23;57 (20) :8503-16.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Isoform

Cyclophilin A

Chemical Information

(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

CAS Number	1589093-01-5
PubChem CID	90142551
IUPAC Name	(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Molecular Formula	C69H125N13O13
Molecular Weight	1344.8
XLogP	6.7
Topological Polar Surface Area	295
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	19
Heavy Atom Count	95
Formal Charge	0
Complexity	2600

SMILES

CC[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)[C@H](C)CN2CCN(CC2)CCOC)C)C)C

InChI

InChI=1S/C69H125N13O13/c1-26-28-29-45(13)58(83)57-62(87)72-50(27-2)65(90)74(18)49(17)64(89)79(23)56(46(14)39-82-32-30-81(31-33-82)34-35-95-25)61(86)73-54(43(9)10)68(93)75(19)51(36-40(3)4)60(85)70-47(15)59(84)71-48(16)63(88)76(20)52(37-41(5)6)66(91)77(21)53(38-42(7)8)67(92)78(22)55(44(11)12)69(94)80(57)24/h26,28,40-58,83H,27,29-39H2,1-25H3,(H,70,85)(H,71,84)(H,72,87)(H,73,86)/b28-26+/t45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1

InChIKey

KQZKQPCMHFSLEK-ITINGCSBSA-N

Chemical Structure

2D Structure

CAS: 1589093-01-5

CID: 90142551

Formula: C69H125N13O13

MW: 1344.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1344.8
XLogP3	6.7
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	19
Exact Mass	1343.95198109
Monoisotopic Mass	1343.95198109
Topological Polar Surface Area	295 Å²
Heavy Atom Count	95
Formal Charge	0
Complexity	2600
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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