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DI-404

CAT: 0013-GTR19200366-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200366-02Size:50 mg
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Description
DI-404 is a potent and selective peptidomimetic inhibitor of the DCN1-UBC12 interaction with a Kd of 6.9 nM. It preferentially blocks cullin 3 neddylation and is a valuable chemical probe for studying CRL3 function in cancer and developmental biology research, both in vitro and in vivo.
CAS Number
2187412-79-7
Field of Research
Protein Biochemistry
Smiles
C ([C@@H] (C (N[C@H] (C (N[C@H] (C (N[C@H]1C=2C (OCC1) =CC=CC2) =O) CCCCN) =O) [C@H]3CCOCC3) =O) NC (CC) =O) C=4SC=5C (N4) =CC=C (Cl) C5
Molecular Formula
C35H45ClN6O6S
Molecular Weight
713.29
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide
CAS Number2187412-79-7
PubChem CID142442664
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide
Molecular FormulaC35H45ClN6O6S
Molecular Weight713.3
XLogP3.6
Topological Polar Surface Area202
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Heavy Atom Count49
Formal Charge0
Complexity1120
SMILES
CCC(=O)N[C@@H](CC1=NC2=C(S1)C=C(C=C2)Cl)C(=O)N[C@@H](C3CCOCC3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]4CCOC5=CC=CC=C45
InChI
InChI=1S/C35H45ClN6O6S/c1-2-30(43)38-27(20-31-39-25-11-10-22(36)19-29(25)49-31)34(45)42-32(21-12-16-47-17-13-21)35(46)41-26(8-5-6-15-37)33(44)40-24-14-18-48-28-9-4-3-7-23(24)28/h3-4,7,9-11,19,21,24,26-27,32H,2,5-6,8,12-18,20,37H2,1H3,(H,38,43)(H,40,44)(H,41,46)(H,42,45)/t24-,26+,27+,32+/m1/s1
InChIKey
YDLRNYPCUDZBDY-SARPRWNPSA-N
Chemical Structure
2D Structure
2D structure of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide
CAS: 2187412-79-7
CID: 142442664
Formula: C35H45ClN6O6S
MW: 713.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight713.3
XLogP33.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Exact Mass712.2809820
Monoisotopic Mass712.2809820
Topological Polar Surface Area202 Ų
Heavy Atom Count49
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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