CAS RN: 1018673-42-1
cyclopentyl 2-cyclohexyl-2-((6-(3-(hydroxyamino)-3-oxopropyl)pyridin-3-yl)methylamino)acetate
Product Availability
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13 package records11 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250910 | 100mg | In stock | Inquiry | |
| Batchno.20260413 | 10mg | In stock | Inquiry | |
| Batchno.20260125 | 1mg | Out of stock | Inquiry | |
| Batchno.20260411 | 1mg / 5mg / 10mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
| Batchno.20260629 | 200mg | In stock | Inquiry | |
| Batchno.20260206 | 25mg | In stock | Inquiry | |
| Batchno.20251209 | 50mg | In stock | Inquiry | |
| Batchno.20251022 | 5mg | In stock | Inquiry |
- Product code: starshine_CAS1018673-42-1
- Purity/Analytical Methods: >99.0%
1018673-42-1 / cyclopentyl (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]-3-pyridinyl]methylamino]acetate
HDAC-IN-3 | GSK3117391 | GSK-3117391
Basic Information
CAS
1018673-42-1
Multi CAS
Yes
Molecular Formula
C22H33N3O4
Molecular Weight
403.500000
Exact Mass
403.247107
SMILES
C1CCC(CC1)[C@@H](C(=O)OC2CCCC2)NCC3=CN=C(C=C3)CCC(=O)NO
InChI
InChI=1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1
InChIKey
AFDPFLDWOXXHQM-NRFANRHFSA-N
Synonyms
HDAC-IN-3
GSK3117391
GSK-3117391
CKA3P0O1VI
CHR5154
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
108.04
TPSA
100.55
LogP / Solubility
WLOGP
3.04
MLOGP
2.7
XLogP3
2.9
Consensus LogP
2.88
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501
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