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SG3199-Val-Ala-PAB

CAT: 0013-GTR19231406-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231406-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SG3199-Val-Ala-PAB is a synthetic intermediate used in the production of Tesirine, the cytotoxic component of antibody-drug conjugates (ADCs) . This small molecule facilitates the study of ADC mechanisms and efficacy in both in vitro cell assays and in vivo preclinical cancer models.
CAS Number
1595275-61-8
Smiles
C (OCC1=CC=C (NC ([C@@H] (NC ([C@H] (C (C) C) N) =O) C) =O) C=C1) (=O) N2C=3C (C (=O) N4[C@] ([C@@H]2O) (CC (C) =C4) [H]) =CC (OC) =C (OCCCCCOC5=C (OC) C=C6C (=C5) N=C[C@]7 (N (C6=O) C=C (C) C7) [H]) C3
Molecular Formula
C49H59N7O11
Molecular Weight
922.03
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

SG3199-Val-Ala-PAB
CAS Number1595275-61-8
PubChem CID118016877
IUPAC Name[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
Molecular FormulaC49H59N7O11
Molecular Weight922.0
XLogP4
Topological Polar Surface Area224
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count18
Heavy Atom Count67
Formal Charge0
Complexity1870
SMILES
CC1=CN2[C@@H](C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N([C@H]([C@@H]6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N)OC
InChI
InChI=1S/C49H59N7O11/c1-27(2)43(50)45(58)52-30(5)44(57)53-32-13-11-31(12-14-32)26-67-49(62)56-37-22-42(40(64-7)20-35(37)47(60)55-25-29(4)18-38(55)48(56)61)66-16-10-8-9-15-65-41-21-36-34(19-39(41)63-6)46(59)54-24-28(3)17-33(54)23-51-36/h11-14,19-25,27,30,33,38,43,48,61H,8-10,15-18,26,50H2,1-7H3,(H,52,58)(H,53,57)/t30-,33-,38-,43-,48-/m0/s1
InChIKey
UTSDPVVCKWJDSI-XSNNZHSXSA-N
Chemical Structure
2D Structure
2D structure of SG3199-Val-Ala-PAB
CAS: 1595275-61-8
CID: 118016877
Formula: C49H59N7O11
MW: 922.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight922.0
XLogP34
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count18
Exact Mass921.42725572
Monoisotopic Mass921.42725572
Topological Polar Surface Area224 Ų
Heavy Atom Count67
Formal Charge0
Complexity1870
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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