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CYP1B1 ligand 2

CAT: 0931-T88201-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T88201-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2836297-58-4
Target
Ligands for Target Protein for PROTAC
Related Pathways
PROTAC
Bioactivity
CYP1B1 ligand 2 is the target protein ligand for PROTACCYP1B1 degrader-2. It is applicable in lung cancer research.
Smiles
ClC1=CC=C(C=C1)NC2=NC(=CS2)C3=NC(=CS3)C4=CC=CC=C4O
Molecular Formula
C18H12ClN3OS2
Molecular Weight
385.89
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CYP1B1 ligand 2
CAS Number2836297-58-4
PubChem CID171714341
IUPAC Name2-[2-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]phenol
Molecular FormulaC18H12ClN3OS2
Molecular Weight385.9
XLogP5.5
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity439
SMILES
C1=CC=C(C(=C1)C2=CSC(=N2)C3=CSC(=N3)NC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C18H12ClN3OS2/c19-11-5-7-12(8-6-11)20-18-22-15(10-25-18)17-21-14(9-24-17)13-3-1-2-4-16(13)23/h1-10,23H,(H,20,22)
InChIKey
VRAQSTXNFSNVPW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CYP1B1 ligand 2
CAS: 2836297-58-4
CID: 171714341
Formula: C18H12ClN3OS2
MW: 385.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.9
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass385.0110321
Monoisotopic Mass385.0110321
Topological Polar Surface Area115 Ų
Heavy Atom Count25
Formal Charge0
Complexity439
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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