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CAS 1431866-33-9 WEHI-539 molecular structure lightbox
CAS RN: 1431866-33-9

WEHI-539

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260604 2mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1431866-33-9
  • Purity/Analytical Methods: >99.0%
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1431866-33-9 / 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

Standard CAS: 1431866-33-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1431866-33-9
Multi CAS
No
Molecular Formula
C31H29N5O3S2
Molecular Weight
583.700000
Exact Mass
583.171182
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
InChI
InChI=1S/C31H29N5O3S2/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)/b35-24+
InChIKey
JKMWZKPAXZBYEH-JWHWKPFMSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
26
Fraction Csp3
0.23
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
3
Molar refractivity
165.38
TPSA
122.72

LogP / Solubility

WLOGP
6.74
MLOGP
5.98
XLogP3
4.4
Consensus LogP
5.71
Log S (ESOL)
-7.52
Class (ESOL)
Insoluble
Log S (Ali)
-9.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.25
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)
-1.49

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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