Reltecimod

CAT: 0931-T26367Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T26367Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1447799-33-8

Target

Immunology/Inflammation related, Antibacterial

Related Pathways

Microbiology/Virology, Immunology/Inflammation

Bioactivity

Reltecimod, a CD28 antigen inhibitor, is used potentially for the treatment of necrotizing soft tissue infection.

Smiles

C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@H](C(N[C@@H](C(O)=O)C)=O)CC(O)=O)=O)=O)C)=O)C(C)C)=O)CC(C)C)=O)CCSC)(=O)[C@H]2N(C([C@@H](NC([C@@H](C)N)=O)CO)=O)CCC2

Molecular Formula

C46H72N10O15S

Molecular Weight

1037.19

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Reltecimod

Reltecimod is under investigation in clinical trial NCT02469857 (Phase III Efficacy and Safety Study of AB103 in the Treatment of Patients With Necrotizing Soft Tissue Infections).

CAS Number	1447799-33-8
PubChem CID	71652162
IUPAC Name	(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
Molecular Formula	C46H72N10O15S
Molecular Weight	1037.2
XLogP	-2.7
Topological Polar Surface Area	419
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	29
Heavy Atom Count	72
Formal Charge	0
Complexity	1920

SMILES

C[C@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)O)N

InChI

InChI=1S/C46H72N10O15S/c1-22(2)18-30(52-39(63)29(15-17-72-8)50-43(67)34-10-9-16-56(34)45(69)33(21-57)54-37(61)24(5)47)42(66)55-36(23(3)4)44(68)48-25(6)38(62)51-31(19-27-11-13-28(58)14-12-27)41(65)53-32(20-35(59)60)40(64)49-26(7)46(70)71/h11-14,22-26,29-34,36,57-58H,9-10,15-21,47H2,1-8H3,(H,48,68)(H,49,64)(H,50,67)(H,51,62)(H,52,63)(H,53,65)(H,54,61)(H,55,66)(H,59,60)(H,70,71)/t24-,25+,26-,29+,30+,31+,32+,33+,34+,36+/m1/s1

InChIKey

VRNHFZYMPDKTBS-WYUJEMNCSA-N

Chemical Structure

2D Structure

CAS: 1447799-33-8

CID: 71652162

Formula: C46H72N10O15S

MW: 1037.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1037.2
XLogP3	-2.7
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	29
Exact Mass	1036.48993280
Monoisotopic Mass	1036.48993280
Topological Polar Surface Area	419 Å²
Heavy Atom Count	72
Formal Charge	0
Complexity	1920
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19030229	Reltecimod
GTR19035288-01	Reltecimod TFA
GTR19198484	Reltecimod sodium
HY-P1698B-01	Reltecimod (TFA)

Reltecimod

Chemical Information

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