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BRD-9526

CAT: 0931-T26901-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T26901-03Size:50 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1446352-30-2
Target
Others
Related Pathways
Others
Bioactivity
BRD-9526 is a potent and selective inhibitor of Sonic Hedgehog (Shh) .
Smiles
N(C(=O)C1CC1)C2=C3C(C(=O)N([C@@H](CO)C)C[C@H](C)[C@H](CN(S(=O)(=O)C4=C(Cl)C=C(Cl)C=C4)C)O3)=CC=C2
Molecular Formula
C26H31Cl2N3O6S
Molecular Weight
584.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 71817227
CAS Number1446352-30-2
PubChem CID71817227
IUPAC NameN-[(2R,3S)-2-[[(2,4-dichlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide
Molecular FormulaC26H31Cl2N3O6S
Molecular Weight584.5
XLogP3.5
Topological Polar Surface Area125
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity961
SMILES
C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)S(=O)(=O)C4=C(C=C(C=C4)Cl)Cl)[C@H](C)CO
InChI
InChI=1S/C26H31Cl2N3O6S/c1-15-12-31(16(2)14-32)26(34)19-5-4-6-21(29-25(33)17-7-8-17)24(19)37-22(15)13-30(3)38(35,36)23-10-9-18(27)11-20(23)28/h4-6,9-11,15-17,22,32H,7-8,12-14H2,1-3H3,(H,29,33)/t15-,16+,22-/m0/s1
InChIKey
YBAHAAHRDXLORA-DMPWYTOCSA-N
Chemical Structure
2D Structure
2D structure of CID 71817227
CAS: 1446352-30-2
CID: 71817227
Formula: C26H31Cl2N3O6S
MW: 584.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight584.5
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass583.1310623
Monoisotopic Mass583.1310623
Topological Polar Surface Area125 Ų
Heavy Atom Count38
Formal Charge0
Complexity961
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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