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CAS 77668-69-0 N-Me-L-Ala-maytansinol molecular structure lightbox
CAS RN: 77668-69-0

N-Me-L-Ala-maytansinol

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  • Product code: starshine_CAS77668-69-0
  • Purity/Analytical Methods: >99.0%
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77668-69-0 / (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-(methylamino)propanoate

Standard CAS: 77668-69-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
77668-69-0
Multi CAS
Yes
Molecular Formula
C32H44CLN3O9
Molecular Weight
650.200000
Exact Mass
649.276608
InChI
InChI=1S/C32H44ClN3O9/c1-17-10-9-11-24(42-8)32(40)16-23(43-30(39)35-32)18(2)28-31(4,45-28)25(44-29(38)19(3)34-5)15-26(37)36(6)21-13-20(12-17)14-22(41-7)27(21)33/h9-11,13-14,18-19,23-25,28,34,40H,12,15-16H2,1-8H3,(H,35,39)/t18?,19?,23-,24+,25-,28?,31-,32-/m0/s1
InChIKey
ANHBJISROJTYCJ-CESKRGSMSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
3
Molar refractivity
167.24
TPSA
148.19

LogP / Solubility

WLOGP
3.28
MLOGP
2.94
XLogP3
2.1
Consensus LogP
2.77
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
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)
-4.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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