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LP-6

CAT: 0931-T87867-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T87867-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1629736-79-3
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
LP-6 is a drug-linker conjugate used in the synthesis of antibody-drug conjugates (ADCs) . LP-6 consists of an Eg5 inhibitor and a linker [1].
Smiles
[C@@H](N(C[C@H]1[C@@H](F)CNC1)C([C@H](C)O)=O)(C(CC(NCCN2C(=O)C=CC2=O)=O)(C)C)C=3N(CC4=CC=CC=C4)C=C(N3)C5=C(F)C=CC(F)=C5
Molecular Formula
C36H41F3N6O5
Molecular Weight
694.74
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanamide
CAS Number1629736-79-3
PubChem CID117609134
IUPAC Name(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanamide
Molecular FormulaC36H41F3N6O5
Molecular Weight694.7
XLogP2.3
Topological Polar Surface Area137
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count14
Heavy Atom Count50
Formal Charge0
Complexity1230
SMILES
C[C@@H](C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](C2=NC(=CN2CC3=CC=CC=C3)C4=C(C=CC(=C4)F)F)C(C)(C)CC(=O)NCCN5C(=O)C=CC5=O)O
InChI
InChI=1S/C36H41F3N6O5/c1-22(46)35(50)45(20-24-17-40-18-28(24)39)33(36(2,3)16-30(47)41-13-14-44-31(48)11-12-32(44)49)34-42-29(26-15-25(37)9-10-27(26)38)21-43(34)19-23-7-5-4-6-8-23/h4-12,15,21-22,24,28,33,40,46H,13-14,16-20H2,1-3H3,(H,41,47)/t22-,24-,28-,33-/m0/s1
InChIKey
QTTLOUSQJHSYLH-WTOFRRMBSA-N
Chemical Structure
2D Structure
2D structure of (4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanamide
CAS: 1629736-79-3
CID: 117609134
Formula: C36H41F3N6O5
MW: 694.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight694.7
XLogP32.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count14
Exact Mass694.30905292
Monoisotopic Mass694.30905292
Topological Polar Surface Area137 Ų
Heavy Atom Count50
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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