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BRD-810

CAT: 0127-BUP22714-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP22714-05Size:50 mg
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CAS Number
2329719-65-3
Purity
≥95%
Smiles
ClC1=C2C3=C (C (CCCOC=4C5=C (C=CC4) C=C (F) C=C5) =C (C (O) =O) N3CCCCO[C@H] (CCN6CCOCC6) C=7C2=C (CC) N (C) N7) C=C1

Chemical Information

US11440923, Example 47

BRD-810 is an experimental small molecule being investigated as a potential anti-cancer medication. It is an inhibitor of the protein myeloid cell leukemia 1 (MCL1).

CAS Number2329719-65-3
PubChem CID142591867
IUPAC Name(7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
Molecular FormulaC39H44ClFN4O5
Molecular Weight703.2
XLogP4.8
Topological Polar Surface Area91
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count50
Formal Charge0
Complexity1100
SMILES
CCC1=C2C(=NN1C)[C@H](OCCCCN3C4=C(C=CC(=C24)Cl)C(=C3C(=O)O)CCCOC5=CC=CC6=C5C=CC(=C6)F)CCN7CCOCC7
InChI
InChI=1S/C39H44ClFN4O5/c1-3-31-35-34-30(40)14-13-29-28(9-7-21-49-32-10-6-8-25-24-26(41)11-12-27(25)32)38(39(46)47)45(37(29)34)16-4-5-20-50-33(36(35)42-43(31)2)15-17-44-18-22-48-23-19-44/h6,8,10-14,24,33H,3-5,7,9,15-23H2,1-2H3,(H,46,47)/t33-/m1/s1
InChIKey
RQXSLNDYCDRXAC-MGBGTMOVSA-N
Chemical Structure
2D Structure
2D structure of US11440923, Example 47
CAS: 2329719-65-3
CID: 142591867
Formula: C39H44ClFN4O5
MW: 703.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight703.2
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass702.2984264
Monoisotopic Mass702.2984264
Topological Polar Surface Area91 Ų
Heavy Atom Count50
Formal Charge0
Complexity1100
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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