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CAS 1858255-08-9 Succinimidyl 6-[[7-(N,N-Dimethylaminosulfonyl)-2,1,3-benzoxadiazol-4-yl]amino]hexanoate molecular structure lightbox
CAS RN: 1858255-08-9

Succinimidyl 6-[[7-(N,N-Dimethylaminosulfonyl)-2,1,3-benzoxadiazol-4-yl]amino]hexanoate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260125 10mg In stock Shanghai Inquiry
  • Product code: ICTS0503
  • Purity/Analytical Methods: >98.0%(HPLC)(N)
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1858255-08-9 / (2,5-dioxopyrrolidin-1-yl) 6-[[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]amino]hexanoate

Standard CAS: 1858255-08-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1858255-08-9
Multi CAS
No
Molecular Formula
C18H23N5O7S
Molecular Weight
453.500000
Exact Mass
453.131819
SMILES
CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)NCCCCCC(=O)ON3C(=O)CCC3=O
InChI
InChI=1S/C18H23N5O7S/c1-22(2)31(27,28)13-8-7-12(17-18(13)21-30-20-17)19-11-5-3-4-6-16(26)29-23-14(24)9-10-15(23)25/h7-8,19H,3-6,9-11H2,1-2H3
InChIKey
MMPAJYBUTABRFE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
1
Molar refractivity
106.81
TPSA
152.01

LogP / Solubility

WLOGP
1.05
MLOGP
0.96
XLogP3
0.3
Consensus LogP
0.77
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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