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CAS 213769-33-6 CYT-1010 molecular structure lightbox
CAS RN: 213769-33-6

CYT-1010

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260313 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS213769-33-6
  • Purity/Analytical Methods: >99.0%
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213769-33-6 / (2S)-2-amino-N-[(3S,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide

Standard CAS: 213769-33-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213769-33-6
Multi CAS
No
Molecular Formula
C35H40N6O5
Molecular Weight
624.700000
Exact Mass
624.306018
SMILES
C1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C1)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5
InChI
InChI=1S/C35H40N6O5/c36-27(18-23-13-15-25(42)16-14-23)32(43)39-29-12-6-7-17-37-33(44)30(19-22-8-2-1-3-9-22)40-35(46)31(41-34(29)45)20-24-21-38-28-11-5-4-10-26(24)28/h1-5,8-11,13-16,21,27,29-31,38,42H,6-7,12,17-20,36H2,(H,37,44)(H,39,43)(H,40,46)(H,41,45)/t27-,29+,30-,31-/m0/s1
InChIKey
CFVGCGXJRNVTFP-LYXINOJLSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
21
Fraction Csp3
0.31
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
7
Molar refractivity
174.59
TPSA
178.44

LogP / Solubility

WLOGP
1.98
MLOGP
1.8
XLogP3
3.3
Consensus LogP
2.36
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.33
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
No
Log Kp (skin permeation)
-5.12

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

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