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(+) -CBI-CDPI2

CAT: 0931-T10701-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T10701-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
128300-15-2
Target
DNA Alkylator/Crosslinker, ADC Cytotoxin
Related Pathways
Antibody-drug Conjugate/ADC Related, DNA Damage/DNA Repair
Bioactivity
(+) -CBI-CDPI2 is an enhanced functional analog of CC-1065.
Smiles
C(=O)(N1C=2[C@]3([C@](C3)(C1)[H])C=4C(C(=O)C2)=CC=CC4)C5=CC6=C(N5)C=CC7=C6CCN7C(=O)C8=CC9=C(N8)C=CC%10=C9CCN%10C(N)=O
Molecular Formula
C36H28N6O4
Molecular Weight
608.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(+)-Cbi-cdpi2
CAS Number128300-15-2
PubChem CID9851828
IUPAC Name2-[2-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide
Molecular FormulaC36H28N6O4
Molecular Weight608.6
XLogP3.7
Topological Polar Surface Area136
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count46
Formal Charge0
Complexity1420
SMILES
C1CN(C2=C1C3=C(C=C2)NC(=C3)C(=O)N4C[C@H]5C[C@@]56C4=CC(=O)C7=CC=CC=C67)C(=O)C8=CC9=C(N8)C=CC1=C9CCN1C(=O)N
InChI
InChI=1S/C36H28N6O4/c37-35(46)41-12-10-20-23-13-27(38-26(23)6-8-30(20)41)33(44)40-11-9-19-22-14-28(39-25(22)5-7-29(19)40)34(45)42-17-18-16-36(18)24-4-2-1-3-21(24)31(43)15-32(36)42/h1-8,13-15,18,38-39H,9-12,16-17H2,(H2,37,46)/t18-,36-/m1/s1
InChIKey
RFHRJOHMDOUTEF-NNIOICJLSA-N
Chemical Structure
2D Structure
2D structure of (+)-Cbi-cdpi2
CAS: 128300-15-2
CID: 9851828
Formula: C36H28N6O4
MW: 608.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight608.6
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass608.21720340
Monoisotopic Mass608.21720340
Topological Polar Surface Area136 Ų
Heavy Atom Count46
Formal Charge0
Complexity1420
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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