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Protac bet-binding moiety 1

CAT: 0926-TID38777-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-TID38777-01Size:5 mg
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CAS Number
2093387-77-8
Smiles
O=C (C1=NC (NC2=CC (C3CC3) =NN2CC) =C4C (NC5=C4C=C (OC) C (C6=C (C) ON=C6C) =C5) =N1) O
Molecular Formula
C25H25N7O4
Molecular Weight
487.51 g/mol
Controlled
No

Chemical Information

PROTAC BET-binding moiety 1
CAS Number2093387-77-8
PubChem CID131988582
IUPAC Name4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid
Molecular FormulaC25H25N7O4
Molecular Weight487.5
XLogP4.1
Topological Polar Surface Area144
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity817
SMILES
CCN1C(=CC(=N1)C2CC2)NC3=NC(=NC4=C3C5=CC(=C(C=C5N4)C6=C(ON=C6C)C)OC)C(=O)O
InChI
InChI=1S/C25H25N7O4/c1-5-32-19(10-16(30-32)13-6-7-13)27-23-21-14-9-18(35-4)15(20-11(2)31-36-12(20)3)8-17(14)26-22(21)28-24(29-23)25(33)34/h8-10,13H,5-7H2,1-4H3,(H,33,34)(H2,26,27,28,29)
InChIKey
DSICVZUZCUHARI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PROTAC BET-binding moiety 1
CAS: 2093387-77-8
CID: 131988582
Formula: C25H25N7O4
MW: 487.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight487.5
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass487.19680230
Monoisotopic Mass487.19680230
Topological Polar Surface Area144 Ų
Heavy Atom Count36
Formal Charge0
Complexity817
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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Alternative Products

CatalogName
T12558-01PROTAC BET-binding moiety 2
MBS5753729-01PROTAC BET-binding moiety 1
A20112-10PROTAC BET-binding moiety 1 10mg
A20655-100PROTAC BET-binding moiety 2 100mg
A20655-5PROTAC BET-binding moiety 2 5mg
A20112-50PROTAC BET-binding moiety 1 50mg
A20112-5PROTAC BET-binding moiety 1 5mg
A20112-100PROTAC BET-binding moiety 1 100mg
A20655-50PROTAC BET-binding moiety 2 50mg
A20655-10PROTAC BET-binding moiety 2 10mg

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