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BRD20322

CAT: 0931-T69645-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T69645-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2414154-84-8
Target
CRISPR/Cas9
Related Pathways
DNA Damage/DNA Repair
Purity
>99.99%
Bioactivity
BRD20322 is a novel potent inhibitor of spCas9 that disrupts spCas9-DNA binding and exerts dose and temporal control of spCas9 in human cell lines. It reduces off-target DNA editing events, enhancing the precision and safety of CRISPR-Cas9 gene editing.
Smiles
C(=O)(N1[C@@]2(C=3C(N(C)[C@H](CO)[C@@]2(CC1)[H])=CC=C(C#CC=4C=CC=NC4)C3)[H])C5CCCCC5
Molecular Formula
C27H31N3O2
Molecular Weight
429.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone

[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone is a pyrroloquinoline.

CAS Number2414154-84-8
PubChem CID54664882
IUPAC Name[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone
Molecular FormulaC27H31N3O2
Molecular Weight429.6
XLogP4
Topological Polar Surface Area56.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity736
SMILES
CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)C(=O)C5CCCCC5)CO
InChI
InChI=1S/C27H31N3O2/c1-29-24-12-11-19(9-10-20-6-5-14-28-17-20)16-23(24)26-22(25(29)18-31)13-15-30(26)27(32)21-7-3-2-4-8-21/h5-6,11-12,14,16-17,21-22,25-26,31H,2-4,7-8,13,15,18H2,1H3/t22-,25+,26-/m0/s1
InChIKey
RJPOOYBWNWFNOM-DFCKQENNSA-N
Chemical Structure
2D Structure
2D structure of [(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone
CAS: 2414154-84-8
CID: 54664882
Formula: C27H31N3O2
MW: 429.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.6
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass429.24162724
Monoisotopic Mass429.24162724
Topological Polar Surface Area56.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity736
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

Alternative Products

CatalogName
BUP20071-01BRD20322
GTR19243165-01(iso) -BRD20322

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