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YW3-56 (hydrochloride)

CAT: 0804-HY-112903ASize: 1 EachDry Ice: NoHazardous: No
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Description
YW3-56 (hydrochloride) is a PAD inhibitor. YW3-56 (hydrochloride) activates p53 target genes. YW3-56 (hydrochloride) activates ATF and blocks autophagy flux. YW3-56 induces ER stress through the PERK-eIF2α-ATF4 signaling cascade and inhibits the mTOR signaling. YW3-56 (hydrochloride) inhibits triple-negative breast cancer[1].
CAS Number
2309756-20-3
UNSPSC
12352005
Target
Autophagy; MDM-2/p53; mTOR; PERK; Protein Arginine Deiminase
Related Pathways
Apoptosis; Autophagy; Cell Cycle/DNA Damage; Epigenetics; PI3K/Akt/mTOR
Field of Research
Cancer
Smiles
O=C(C1=CC=C2C=C(N(C)C)C=CC2=C1)N[C@H](C(NCC3=CC=CC=C3)=O)CCCNC(CCl)=N.Cl
Molecular Formula
C27H33Cl2N5O2
Molecular Weight
530.49
References & Citations
[1]Wang S, et al. ATF4 Gene Network Mediates Cellular Response to the Anticancer PAD Inhibitor YW3-56 in Triple-Negative Breast Cancer Cells. Mol Cancer Ther. 2015 Apr;14 (4) :877-88.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

N-[(1S)-4-[(2-chloro-1-iminoethyl)amino]-1-[[(phenylmethyl)amino]carbonyl]butyl]-6-(dimethylamino)-2-naphthalenecarboxamide,monohydrochloride
CAS Number2309756-20-3
PubChem CID137700463
IUPAC NameN-[(2S)-5-[(1-amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide;hydrochloride
Molecular FormulaC27H33Cl2N5O2
Molecular Weight530.5
Topological Polar Surface Area99.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Heavy Atom Count36
Formal Charge0
Complexity710
SMILES
CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)N[C@@H](CCCN=C(CCl)N)C(=O)NCC3=CC=CC=C3.Cl
InChI
InChI=1S/C27H32ClN5O2.ClH/c1-33(2)23-13-12-20-15-22(11-10-21(20)16-23)26(34)32-24(9-6-14-30-25(29)17-28)27(35)31-18-19-7-4-3-5-8-19;/h3-5,7-8,10-13,15-16,24H,6,9,14,17-18H2,1-2H3,(H2,29,30)(H,31,35)(H,32,34);1H/t24-;/m0./s1
InChIKey
DBGNVJZDXMWWQR-JIDHJSLPSA-N
Chemical Structure
2D Structure
2D structure of N-[(1S)-4-[(2-chloro-1-iminoethyl)amino]-1-[[(phenylmethyl)amino]carbonyl]butyl]-6-(dimethylamino)-2-naphthalenecarboxamide,monohydrochloride
CAS: 2309756-20-3
CID: 137700463
Formula: C27H33Cl2N5O2
MW: 530.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Exact Mass529.2011307
Monoisotopic Mass529.2011307
Topological Polar Surface Area99.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity710
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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