CAS RN: 2143061-81-6
“AZD 5991(AZD5991)”
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250303 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2143061-81-6
- Purity/Analytical Methods: >99.0%
2143061-81-6 / 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
Basic Information
CAS
2143061-81-6
Multi CAS
No
Molecular Formula
C35H34ClN5O3S2
Molecular Weight
672.300000
Exact Mass
671.179160
SMILES
CC1=C2C(=NN1C)CSCC3=NN(C(=C3)CSC4=CC5=CC=CC=C5C(=C4)OCCCC6=C(N(C7=C6C=CC(=C27)Cl)C)C(=O)O)C
InChI
InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)
InChIKey
KBQCEQAXHPIRTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
29
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
9
H-bond donors
1
Molar refractivity
187.36
TPSA
87.1
LogP / Solubility
WLOGP
8.18
MLOGP
7.25
XLogP3
6.8
Consensus LogP
7.41
Log S (ESOL)
-9.56
Class (ESOL)
Insoluble
Log S (Ali)
-10.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.94
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.02
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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