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ML323

CAT: 0957-S7529-10mM/1mLSize: 10 mM/1mLDry Ice: YesHazardous: No
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CAT#:0957-S7529-10mM/1mLSize:10 mM/1mL
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1572414-83-5
Target
DUB
Applications
Ubiquitin
Smiles
CC1=CN=C (N=C1NCC2=CC=C (C=C2) N3C=CN=N3) C4=CC=CC=C4C (C) C
Molecular Formula
C23H24N6
Additionnal Information
ML323 displays reversible, nanomolar inhibitory activity and excellent selectivity toward USP1/UAF1 with IC50 of 76 nM.
Storage Conditions
2 years -80 in solvent

Chemical Information

ML323
CAS Number1572414-83-5
PubChem CID60167849
IUPAC Name5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
Molecular FormulaC23H24N6
Molecular Weight384.5
XLogP4.6
Topological Polar Surface Area68.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity492
SMILES
CC1=CN=C(N=C1NCC2=CC=C(C=C2)N3C=CN=N3)C4=CC=CC=C4C(C)C
InChI
InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)
InChIKey
VUIRVWPJNKZOSS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ML323
CAS: 1572414-83-5
CID: 60167849
Formula: C23H24N6
MW: 384.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.5
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass384.20624479
Monoisotopic Mass384.20624479
Topological Polar Surface Area68.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity492
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS575822ML323
SG0002-5mgML323 (DUB inhibitor)

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