CAS RN: 2070018-33-4
WEHI-539 HCl
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.20251004 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2070018-33-4
- Purity/Analytical Methods: >99.0%
2070018-33-4 / 5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride
Basic Information
CAS
2070018-33-4
Multi CAS
No
Molecular Formula
C31H30ClN5O3S2
Molecular Weight
620.200000
Exact Mass
619.147860
SMILES
C1CC2=C(C=C(C=C2)C3=NC(=C(S3)CCCOC4=CC=C(C=C4)CN)C(=O)O)/C(=N/NC5=NC6=CC=CC=C6S5)/C1.Cl
InChI
InChI=1S/C31H29N5O3S2.ClH/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31;/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38);1H/b35-24+;
InChIKey
GJBYTVIQTMIXGA-DYICZVFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
26
Fraction Csp3
0.23
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
3
Molar refractivity
172.62
TPSA
122.72
LogP / Solubility
WLOGP
7.16
MLOGP
6.35
XLogP3
7.16
Consensus LogP
6.89
Log S (ESOL)
-8
Class (ESOL)
Insoluble
Log S (Ali)
-9.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.84
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)
-1.42
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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