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CAS 126766-32-3 GR 89696 FUMARATE molecular structure lightbox
CAS RN: 126766-32-3

GR 89696 FUMARATE

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250623 100mg In stock Shenzhen Inquiry
Batchno.20260422 25mg In stock Shanghai Inquiry
Batchno.20251011 50mg In stock Shenzhen Inquiry
  • Product code: starshine_CAS126766-32-3
  • Purity/Analytical Methods: >99.0%
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126766-32-3 / (E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

Standard CAS: 126766-32-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126766-32-3
Multi CAS
No
Molecular Formula
C23H29Cl2N3O7
Molecular Weight
530.400000
Exact Mass
529.138256
SMILES
COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C19H25Cl2N3O3.C4H4O4/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14;5-3(6)1-2-4(7)8/h4-5,10,15H,2-3,6-9,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
ABTNETSDXZBJTE-WLHGVMLRSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
129.73
TPSA
127.69

LogP / Solubility

WLOGP
2.62
MLOGP
2.35
XLogP3
2.62
Consensus LogP
2.53
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.09

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
3

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