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CAS 1094496-54-4 N-[(1R,2R)-2-aMinocyclohexyl]-N’-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-diMethyl-7-(1-Methylethyl)-1-phenanthrenyl]Methyl]-Thiourea molecular structure lightbox
CAS RN: 1094496-54-4

N-[(1R,2R)-2-aMinocyclohexyl]-N’-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-diMethyl-7-(1-Methylethyl)-1-phenanthrenyl]Methyl]-Thiourea

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  • Product code: starshine_CAS1094496-54-4
  • Purity/Analytical Methods: >99.0%
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1094496-54-4 / 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[(1R,2R)-2-aminocyclohexyl]thiourea

1-((1R,2R)-2-Aminocyclohexyl)-3-(((1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)methyl)thiourea | 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[(1R,2R)-2-aminocyclohexyl]thiourea | N-[(1R,2R)-2-Aminocyclohexyl]-N'-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-isopropyl-1-phenanthrenyl]methyl]thiourea

Standard CAS: 1094496-54-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1094496-54-4
Multi CAS
Yes
Molecular Formula
C27H43N3S
Molecular Weight
441.700000
Exact Mass
441.317770
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CNC(=S)N[C@@H]4CCCC[C@H]4N)C
InChI
InChI=1S/C27H43N3S/c1-18(2)19-10-12-21-20(16-19)11-13-24-26(3,14-7-15-27(21,24)4)17-29-25(31)30-23-9-6-5-8-22(23)28/h10,12,16,18,22-24H,5-9,11,13-15,17,28H2,1-4H3,(H2,29,30,31)/t22-,23-,24+,26+,27-/m1/s1
InChIKey
WFCIOEJPPSOGSN-OBOOOKMBSA-N
Synonyms
1-((1R,2R)-2-Aminocyclohexyl)-3-(((1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)methyl)thiourea 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[(1R,2R)-2-aminocyclohexyl]thiourea N-[(1R,2R)-2-Aminocyclohexyl]-N'-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-isopropyl-1-phenanthrenyl]methyl]thiourea MFCD30541731 N-[(1R,2R)-2-Aminocyclohexyl]-N'-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-isopropyl -1-phenanthrenyl]methyl]thiourea

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.74
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
3
Molar refractivity
135.62
TPSA
50.08

LogP / Solubility

WLOGP
5.55
MLOGP
4.92
XLogP3
6.5
Consensus LogP
5.66
Log S (ESOL)
-5.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.62
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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