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CQ-16

CAT: 0013-GTR19240791-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19240791-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CQ-16 is an orally bioavailable small molecule drug conjugate (SMDC) targeting PSMA with high selectivity for PSMA-positive prostate cancer cells. It also functions as a potent PARP inhibitor (IC50=1 nM), supporting its investigation in targeted therapy and combination strategies for prostate cancer research in both cellular and animal models.
CAS Number
3024354-59-1
Field of Research
Epigenetics & Chromatin, Immunology & Inflammation, Molecular Biology, Pharmacology & Drug Discovery
Smiles
C (=O) (C1 (NC (CCC (NCCCC[C@H] (NC (N[C@@H] (CCC (O) =O) C (O) =O) =O) C (O) =O) =O) =O) CC1) N2CCN (C (=O) C3=CC (CC=4C=5C (C (=O) NN4) =CC=CC5) =CC=C3F) CC2
Molecular Formula
C40H47FN8O12
Molecular Weight
850.85
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S)-2-[[(1S)-1-carboxy-5-[[4-[[1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]cyclopropyl]amino]-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CAS Number3024354-59-1
PubChem CID176419293
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[[4-[[1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]cyclopropyl]amino]-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
Molecular FormulaC40H47FN8O12
Molecular Weight850.8
XLogP-0.4
Topological Polar Surface Area293
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count20
Heavy Atom Count61
Formal Charge0
Complexity1720
SMILES
C1CC1(C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F)NC(=O)CCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C40H47FN8O12/c41-27-9-8-23(22-30-24-5-1-2-6-25(24)34(54)47-46-30)21-26(27)35(55)48-17-19-49(20-18-48)38(60)40(14-15-40)45-32(51)12-11-31(50)42-16-4-3-7-28(36(56)57)43-39(61)44-29(37(58)59)10-13-33(52)53/h1-2,5-6,8-9,21,28-29H,3-4,7,10-20,22H2,(H,42,50)(H,45,51)(H,47,54)(H,52,53)(H,56,57)(H,58,59)(H2,43,44,61)/t28-,29-/m0/s1
InChIKey
JPTUUXVJEKFYKW-VMPREFPWSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[[(1S)-1-carboxy-5-[[4-[[1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]cyclopropyl]amino]-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CAS: 3024354-59-1
CID: 176419293
Formula: C40H47FN8O12
MW: 850.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight850.8
XLogP3-0.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count20
Exact Mass850.32974713
Monoisotopic Mass850.32974713
Topological Polar Surface Area293 Ų
Heavy Atom Count61
Formal Charge0
Complexity1720
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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