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Pibrozelesin

CAT: 0013-GTR19210201-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210201-02Size:50 mg
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Description
Pibrozelesin is a water-soluble duocarmycin B2 analog that selectively alkylates DNA at A-T-rich minor groove sites. This activity inhibits DNA replication and triggers apoptotic cell death, making it a tool for studying cytotoxicity and antitumor mechanisms in both cellular and animal models.
CAS Number
154889-68-6
Field of Research
Infectious Disease & Virology
Smiles
C (Br) [C@H]1C=2C3=C (C (OC (=O) N4CCN (C) CC4) =CC2N (C (=O) C=5NC=6C (C5) =CC (OC) =C (OC) C6OC) C1) NC (C) =C3C (OC) =O
Molecular Formula
C32H36BrN5O8
Molecular Weight
698.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pibrozelesin

Pibrozelesin is a small molecule drug. Pibrozelesin has a monoisotopic molecular weight of 697.17 Da.

CAS Number154889-68-6
PubChem CID132979
IUPAC Namemethyl (8S)-8-(bromomethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
Molecular FormulaC32H36BrN5O8
Molecular Weight698.6
XLogP3.9
Topological Polar Surface Area139
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count46
Formal Charge0
Complexity1130
SMILES
CC1=C(C2=C3[C@@H](CN(C3=CC(=C2N1)OC(=O)N4CCN(CC4)C)C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)CBr)C(=O)OC
InChI
InChI=1S/C32H36BrN5O8/c1-16-23(31(40)45-6)25-24-18(14-33)15-38(20(24)13-21(27(25)34-16)46-32(41)37-9-7-36(2)8-10-37)30(39)19-11-17-12-22(42-3)28(43-4)29(44-5)26(17)35-19/h11-13,18,34-35H,7-10,14-15H2,1-6H3/t18-/m1/s1
InChIKey
QRMNENFZDDYDEF-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of Pibrozelesin
CAS: 154889-68-6
CID: 132979
Formula: C32H36BrN5O8
MW: 698.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight698.6
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass697.17473
Monoisotopic Mass697.17473
Topological Polar Surface Area139 Ų
Heavy Atom Count46
Formal Charge0
Complexity1130
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

Alternative Products

CatalogName
MBS5813003Pibrozelesin
HY-105223APibrozelesin (hydrobromide)

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