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CAS 2070009-72-0 D8-MMAE molecular structure lightbox
CAS RN: 2070009-72-0

D8-MMAE

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  • Product code: starshine_CAS2070009-72-0
  • Purity/Analytical Methods: >99.0%
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2070009-72-0 / (2S)-2,3,4,4,4-pentadeuterio-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-3-(trideuteriomethyl)butanamide

Standard CAS: 2070009-72-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2070009-72-0
Multi CAS
No
Molecular Formula
C39H67N5O7
Molecular Weight
726.000000
Exact Mass
725.554263
SMILES
[2H][C@@](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])NC(=O)[C@H](C(C)C)NC
InChI
InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1/i4D3,5D3,24D,33D
InChIKey
DASWEROEPLKSEI-CMHCZSPYSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
6
Fraction Csp3
0.74
Rotatable bonds
20
H-bond acceptors
8
H-bond donors
4
Molar refractivity
199.58
TPSA
149.54

LogP / Solubility

WLOGP
3.53
MLOGP
3.17
XLogP3
4.1
Consensus LogP
3.6
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9

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