![CAS 912569-84-7 N2′-Deacetyl-N2′-[3-(methylthio)-1-oxopropyl]-maytansine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/912569-84-7.gif)
CAS RN: 912569-84-7
N2′-Deacetyl-N2′-[3-(methylthio)-1-oxopropyl]-maytansine
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS912569-84-7
- Purity/Analytical Methods: >99.0%
912569-84-7 / (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl(3-methylsulfanylpropanoyl)amino]propanoate
Basic Information
CAS
912569-84-7
Multi CAS
Yes
Molecular Formula
C36H50CLN3O10S
Molecular Weight
752.300000
Exact Mass
751.290544
InChI
InChI=1S/C36H50ClN3O10S/c1-20-11-10-12-27(47-8)36(45)19-26(48-34(44)38-36)21(2)32-35(4,50-32)28(49-33(43)22(3)39(5)29(41)13-14-51-9)18-30(42)40(6)24-16-23(15-20)17-25(46-7)31(24)37/h10-12,16-17,21-22,26-28,32,45H,13-15,18-19H2,1-9H3,(H,38,44)/b12-10+,20-11+/t21-,22+,26+,27-,28+,32+,35+,36+/m1/s1
InChIKey
PLYHSTGTQYPYMT-JLZGXKMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
2
Molar refractivity
193.95
TPSA
156.47
LogP / Solubility
WLOGP
4.27
MLOGP
3.82
XLogP3
2.6
Consensus LogP
3.56
Log S (ESOL)
-6.75
Class (ESOL)
Insoluble
Log S (Ali)
-8.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.28
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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