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CAS 1052184-48-1 “(9S)-9-Amino-9-deoxyquinine-R,R-DHAC-thiourea” molecular structure lightbox
CAS RN: 1052184-48-1

“(9S)-9-Amino-9-deoxyquinine-R,R-DHAC-thiourea”

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6 package records5 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260212 100mg In stock Inquiry
Batchno.20250801 50mg In stock Inquiry
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Batchno.20260415 100mg Out of stock 5-7 business days Inquiry
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Batchno.20250206 100mg In stock Shanghai Inquiry
Batchno.20260414 1g In stock Shanghai Inquiry
Batchno.20260324 250mg In stock Shanghai Inquiry
  • Product code: SSC-006935
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1052184-48-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

1052184-48-1 / 1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea

N-[(1R,2R)-2-Aminocyclohexyl]-N'-[(8alpha,9S)-6'-methoxycinchonan-9-yl]thiourea | 1-((1R,2R)-2-Aminocyclohexyl)-3-((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)thiourea | 1-[(8S,9S)-6'-Methoxycinchonan-9-yl]-3-(2alpha-aminocyclohexane-1beta-yl)thiourea

Standard CAS: 1052184-48-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1052184-48-1
Multi CAS
Yes
Molecular Formula
C27H37N5OS
Molecular Weight
479.700000
Exact Mass
479.271882
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)NC(=S)N[C@@H]5CCCC[C@H]5N
InChI
InChI=1S/C27H37N5OS/c1-3-17-16-32-13-11-18(17)14-25(32)26(31-27(34)30-24-7-5-4-6-22(24)28)20-10-12-29-23-9-8-19(33-2)15-21(20)23/h3,8-10,12,15,17-18,22,24-26H,1,4-7,11,13-14,16,28H2,2H3,(H2,30,31,34)/t17-,18-,22+,24+,25-,26-/m0/s1
InChIKey
NFEJIKCPWWZIFG-VCACTVQNSA-N
Synonyms
N-[(1R,2R)-2-Aminocyclohexyl]-N'-[(8alpha,9S)-6'-methoxycinchonan-9-yl]thiourea 1-((1R,2R)-2-Aminocyclohexyl)-3-((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)thiourea 1-[(8S,9S)-6'-Methoxycinchonan-9-yl]-3-(2alpha-aminocyclohexane-1beta-yl)thiourea MFCD32201240 N-[(1R,2R)-2-Aminocyclohexyl]-N'-[(8,9S)-6'-methoxycinchonan-9-yl]thiourea

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
10
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
141.91
TPSA
75.44

LogP / Solubility

WLOGP
3.91
MLOGP
3.48
XLogP3
3.7
Consensus LogP
3.7
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87

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
9.5

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