[email protected]
CAS 1051387-90-6 SPI 112 molecular structure lightbox
CAS RN: 1051387-90-6

SPI 112

Product Availability

Choose a grade to view its available package options.

7 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251224 25mg In stock Inquiry
Batchno.20250124 50mg In stock Inquiry
Batchno.20260331 5mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250722 100mg In stock Shanghai Inquiry
Batchno.20260211 1mg / 5mg / 25mg Confirm by inquiry Shanghai, Shandong Inquiry
Batchno.20260409 25mg In stock Shanghai Inquiry
Batchno.20250319 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1051387-90-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1051387-90-6 / 3-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid

SPI-112 | SPI 112 | SPI112

Standard CAS: 1051387-90-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1051387-90-6
Multi CAS
No
Molecular Formula
C22H17FN4O5S
Molecular Weight
468.500000
Exact Mass
468.090369
SMILES
C1=CC(=CC(=C1)N=NC2=C(NC3=C2C=C(C=C3)S(=O)(=O)NCC4=CC=C(C=C4)F)O)C(=O)O
InChI
InChI=1S/C22H17FN4O5S/c23-15-6-4-13(5-7-15)12-24-33(31,32)17-8-9-19-18(11-17)20(21(28)25-19)27-26-16-3-1-2-14(10-16)22(29)30/h1-11,24-25,28H,12H2,(H,29,30)
InChIKey
ZSXZSNNAEVDPNL-UHFFFAOYSA-N
Synonyms
SPI-112 SPI 112 SPI112 (Z)-3-(2-(5-(N-(4-Fluorobenzyl)sulfamoyl)-2-oxoindolin-3-ylidene)hydrazinyl)benzoic Acid CHEMBL502013

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
21
Fraction Csp3
0.05
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
4
Molar refractivity
117.97
TPSA
144.21

LogP / Solubility

WLOGP
4.6
MLOGP
4.08
XLogP3
3.9
Consensus LogP
4.19
Log S (ESOL)
-5.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us