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Target Protein-binding moiety 4

CAT: 1266-JH915025Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
1300019-38-8
Molecular Formula
C20H17ClN4O3
Molecular Weight
396.83

Chemical Information

I-BET762 carboxylic acid
CAS Number1300019-38-8
PubChem CID67173666
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetic acid
Molecular FormulaC20H17ClN4O3
Molecular Weight396.8
XLogP1.6
Topological Polar Surface Area89.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity610
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)OC)C(=N[C@H]2CC(=O)O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H17ClN4O3/c1-11-23-24-20-16(10-18(26)27)22-19(12-3-5-13(21)6-4-12)15-9-14(28-2)7-8-17(15)25(11)20/h3-9,16H,10H2,1-2H3,(H,26,27)/t16-/m0/s1
InChIKey
VEIZLTSJCDOIBH-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of I-BET762 carboxylic acid
CAS: 1300019-38-8
CID: 67173666
Formula: C20H17ClN4O3
MW: 396.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.8
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass396.0989181
Monoisotopic Mass396.0989181
Topological Polar Surface Area89.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity610
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19154015-01Target Protein-binding moiety 6 hydrochloride
GTR19226840-01PROTAC BRD9-binding moiety 1
T12558-01PROTAC BET-binding moiety 2
T18599-01PROTAC BRD4-binding moiety 1
MBS5753729-01PROTAC BET-binding moiety 1
OR1032169PROTAC CDK9-binding moiety 1
GTR19221383-01PROTAC BRD9-binding moiety 5
GTR19226850-01PROTAC Her3-binding moiety 1
HY-107450PROTAC Her3-binding moiety 2

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