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CAS 1349719-98-7 JQ-35, (S)- molecular structure lightbox
CAS RN: 1349719-98-7

JQ-35, (S)-

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Batchno.20250911 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1349719-98-7
  • Purity/Analytical Methods: >99.0%
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1349719-98-7 / 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

Standard CAS: 1349719-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1349719-98-7
Multi CAS
No
Molecular Formula
C27H34ClN7OS
Molecular Weight
540.100000
Exact Mass
539.223408
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCN4CCN(CC4)C)C5=CC=C(C=C5)Cl)C
InChI
InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1
InChIKey
PKQXLRYFPSZKDU-QFIPXVFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
16
Fraction Csp3
0.48
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
149.46
TPSA
78.65

LogP / Solubility

WLOGP
3.94
MLOGP
3.51
XLogP3
3.5
Consensus LogP
3.65
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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