II399

CAT: 0013-GTR19261800-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19261800-02Size:50 mg

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Description

II399 is a potent and selective dual-substrate inhibitor of NNMT, featuring an unconventional SAM mimic, with a Ki value of 5.9 nM. It exhibits a notable competitive inhibition pattern against NAM and can occupy both the substrate and cofactor binding pockets. II399 shows promise for research in cancer, metabolic, cardiovascular, and neurodegenerative diseases.

CAS Number

2928480-72-0

Smiles

O[C@H]1[C@H] (N2C=3C (C=C2) =C (Cl) N=CN3) C[C@H] (CN (CC#CC4=CC (C (N) =O) =CC=C4) C (C) =O) [C@H]1O

Molecular Formula

C24H24ClN5O4

Molecular Weight

481.93

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

3-[3-(acetyl{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)prop-1-yn-1-yl]benzamide

CAS Number	2928480-72-0
PubChem CID	164513436
IUPAC Name	3-[3-[acetyl-[[(1R,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl]amino]prop-1-ynyl]benzamide
Molecular Formula	C24H24ClN5O4
Molecular Weight	481.9
XLogP	1
Topological Polar Surface Area	135
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	34
Formal Charge	0
Complexity	831

SMILES

CC(=O)N(CC#CC1=CC(=CC=C1)C(=O)N)C[C@H]2C[C@H]([C@@H]([C@@H]2O)O)N3C=CC4=C3N=CN=C4Cl

InChI

InChI=1S/C24H24ClN5O4/c1-14(31)29(8-3-5-15-4-2-6-16(10-15)23(26)34)12-17-11-19(21(33)20(17)32)30-9-7-18-22(25)27-13-28-24(18)30/h2,4,6-7,9-10,13,17,19-21,32-33H,8,11-12H2,1H3,(H2,26,34)/t17-,19-,20-,21+/m1/s1

InChIKey

AHVJTPYPUIHNLS-WLRLJWMZSA-N

Chemical Structure

2D Structure

CAS: 2928480-72-0

CID: 164513436

Formula: C24H24ClN5O4

MW: 481.9

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	481.9
XLogP3	1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	481.1516820
Monoisotopic Mass	481.1516820
Topological Polar Surface Area	135 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	831
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
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
T209161-01	II399

II399

Chemical Information

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