MMAD

CAT: 0931-T4677-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T4677-05Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

203849-91-6

Target

ADC Cytotoxin, Microtubule Associated

Related Pathways

Antibody-drug Conjugate/ADC Related, Cytoskeletal Signaling

Purity

0.9991

Bioactivity

MMAD (Demethyldolastatin 10) is a potent tubulin inhibitor. MMAD is a toxin payload in antibody drug conjugates (ADCs) .

Smiles

[H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1

Molecular Formula

C41H66N6O6S

Molecular Weight

771.06

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Demethyldolastatin 10

CAS Number	203849-91-6
PubChem CID	10723894
IUPAC Name	(2S)-N-[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
Molecular Formula	C41H66N6O6S
Molecular Weight	771.1
XLogP	5.3
Topological Polar Surface Area	170
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	21
Heavy Atom Count	54
Formal Charge	0
Complexity	1190

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@H](C(C)C)NC

InChI

InChI=1S/C41H66N6O6S/c1-12-27(6)36(46(9)41(51)35(26(4)5)45-39(50)34(42-8)25(2)3)32(52-10)24-33(48)47-21-16-19-31(47)37(53-11)28(7)38(49)44-30(40-43-20-22-54-40)23-29-17-14-13-15-18-29/h13-15,17-18,20,22,25-28,30-32,34-37,42H,12,16,19,21,23-24H2,1-11H3,(H,44,49)(H,45,50)/t27-,28+,30-,31-,32+,34-,35-,36-,37+/m0/s1

InChIKey

BLUGYPPOFIHFJS-UUFHNPECSA-N

Chemical Structure

2D Structure

CAS: 203849-91-6

CID: 10723894

Formula: C41H66N6O6S

MW: 771.1

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	771.1
XLogP3	5.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	21
Exact Mass	770.47645502
Monoisotopic Mass	770.47645502
Topological Polar Surface Area	170 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1190
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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