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PF-06380101

CAT: 0931-T16490-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T16490-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1436391-86-4
Target
Microtubule Associated, ADC Cytotoxin
Related Pathways
Antibody-drug Conjugate/ADC Related, Cytoskeletal Signaling
Bioactivity
PF-06380101 is an auristatin microtubule inhibitor and is a cytotoxic Dolastatin 10 analogue. When compared to other synthetic auristatin analogues that are used in the preparation of ADCs, PF-06380101 displays excellent potencies in tumor cell proliferation assays and differential ADME properties.
Smiles
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C
Molecular Formula
C39H62N6O6S
Molecular Weight
743.01
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PF-06380101
CAS Number1436391-86-4
PubChem CID71569947
IUPAC Name(2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
Molecular FormulaC39H62N6O6S
Molecular Weight743.0
XLogP4.1
Topological Polar Surface Area184
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count19
Heavy Atom Count52
Formal Charge0
Complexity1170
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C)(C)N
InChI
InChI=1S/C39H62N6O6S/c1-11-25(4)33(44(8)37(48)32(24(2)3)43-38(49)39(6,7)40)30(50-9)23-31(46)45-20-15-18-29(45)34(51-10)26(5)35(47)42-28(36-41-19-21-52-36)22-27-16-13-12-14-17-27/h12-14,16-17,19,21,24-26,28-30,32-34H,11,15,18,20,22-23,40H2,1-10H3,(H,42,47)(H,43,49)/t25-,26+,28-,29-,30+,32-,33-,34+/m0/s1
InChIKey
QAAFNSMAIAVCHE-BZLYQNAUSA-N
Chemical Structure
2D Structure
2D structure of PF-06380101
CAS: 1436391-86-4
CID: 71569947
Formula: C39H62N6O6S
MW: 743.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight743.0
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count19
Exact Mass742.44515489
Monoisotopic Mass742.44515489
Topological Polar Surface Area184 Ų
Heavy Atom Count52
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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