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CAS 1052187-54-8 N-[(1R,2R)-2-aMinocyclohexyl]-N’-[(9R)-6′-Methoxycinchonan-9-yl]- thiourea molecular structure lightbox
CAS RN: 1052187-54-8

N-[(1R,2R)-2-aMinocyclohexyl]-N’-[(9R)-6′-Methoxycinchonan-9-yl]- thiourea

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Batchno.20260216 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1052187-54-8
  • Purity/Analytical Methods: >99.0%
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1052187-54-8 / 1-[(1R,2R)-2-aminocyclohexyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]thiourea

1-((1R,2R)-2-Aminocyclohexyl)-3-((1R)-(6-methoxyquinolin-4-yl)(5-vinylquinuclidin-2-yl)methyl)thiourea | N-[(1R,2R)-2-Aminocyclohexyl]-N'-[(9R)-6'-methoxycinchonan-9-yl]thiourea | DB-211123

Standard CAS: 1052187-54-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1052187-54-8
Multi CAS
Yes
Molecular Formula
C27H37N5OS
Molecular Weight
479.700000
Exact Mass
479.271882
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H](C3CC4CCN3CC4C=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-/m1/s1
InChIKey
NFEJIKCPWWZIFG-UZTFGMOFSA-N
Synonyms
1-((1R,2R)-2-Aminocyclohexyl)-3-((1R)-(6-methoxyquinolin-4-yl)(5-vinylquinuclidin-2-yl)methyl)thiourea N-[(1R,2R)-2-Aminocyclohexyl]-N'-[(9R)-6'-methoxycinchonan-9-yl]thiourea DB-211123 1-[(1R,2r)-2-aminocyclohexyl]-3-[(r)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]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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