[email protected]
CAS 205304-86-5 Tubulysin A,TubA molecular structure lightbox
CAS RN: 205304-86-5

Tubulysin A,TubA

Product Availability

Choose a grade to view its available package options.

2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250727 1mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250207 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS205304-86-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

205304-86-5 / (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

Standard CAS: 205304-86-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205304-86-5
Multi CAS
No
Molecular Formula
C43H65N5O10S
Molecular Weight
844.100000
Exact Mass
843.445214
SMILES
CC[C@H](C)[C@@H](C(=O)N(COC(=O)CC(C)C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C
InChI
InChI=1S/C43H65N5O10S/c1-10-27(6)38(46-40(53)34-13-11-12-18-47(34)9)42(54)48(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)49)41-45-33(23-59-41)39(52)44-31(20-28(7)43(55)56)21-30-14-16-32(50)17-15-30/h14-17,23,25-28,31,34-36,38,50H,10-13,18-22,24H2,1-9H3,(H,44,52)(H,46,53)(H,55,56)/t27-,28-,31+,34+,35+,36+,38-/m0/s1
InChIKey
IBEDDHUHZBDXGB-OEJISELMSA-N

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
11
Fraction Csp3
0.65
Rotatable bonds
22
H-bond acceptors
12
H-bond donors
4
Molar refractivity
223.26
TPSA
204.77

LogP / Solubility

WLOGP
5.71
MLOGP
5.1
XLogP3
4.7
Consensus LogP
5.17
Log S (ESOL)
-7.36
Class (ESOL)
Insoluble
Log S (Ali)
-10.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.81

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
7.5

Customers Also Viewed

Get In Touch

Contact Us