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CAS 1403589-08-1 (1R,1’’R)-3,3’’-[[(1S,2S)-Cyclohexane-1,2-diylbis(azanediyl)]bis(methylene)]bis(2’-benzyl-[1,1’-binaphthalen]-2-ol) molecular structure lightbox
CAS RN: 1403589-08-1

(1R,1’’R)-3,3’’-[[(1S,2S)-Cyclohexane-1,2-diylbis(azanediyl)]bis(methylene)]bis(2’-benzyl-[1,1’-binaphthalen]-2-ol)

  • Product code: SSC-050909
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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: 0.5g
  • 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 1403589-08-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.5g ≥95% 0 Out of Stock Shanghai Inquiry

1403589-08-1 / 1-(2-benzylnaphthalen-1-yl)-3-[[[(1S,2S)-2-[[4-(2-benzylnaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylamino]cyclohexyl]amino]methyl]naphthalen-2-ol

Standard CAS: 1403589-08-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1403589-08-1
Multi CAS
No
Molecular Formula
C62H54N2O2
Molecular Weight
859.100000
Exact Mass
858.418529
SMILES
C1CC[C@@H]([C@H](C1)NCC2=CC3=CC=CC=C3C(=C2O)C4=C(C=CC5=CC=CC=C54)CC6=CC=CC=C6)NCC7=CC8=CC=CC=C8C(=C7O)C9=C(C=CC1=CC=CC=C19)CC1=CC=CC=C1
InChI
InChI=1S/C62H54N2O2/c65-61-49(37-45-23-9-13-27-53(45)59(61)57-47(35-41-17-3-1-4-18-41)33-31-43-21-7-11-25-51(43)57)39-63-55-29-15-16-30-56(55)64-40-50-38-46-24-10-14-28-54(46)60(62(50)66)58-48(36-42-19-5-2-6-20-42)34-32-44-22-8-12-26-52(44)58/h1-14,17-28,31-34,37-38,55-56,63-66H,15-16,29-30,35-36,39-40H2/t55-,56-/m0/s1
InChIKey
DLRHRPXCFZWVJO-ATMVKLMESA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
52
Fraction Csp3
0.16
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
4
Molar refractivity
275.33
TPSA
64.52

LogP / Solubility

WLOGP
14.42
MLOGP
12.77
XLogP3
15.1
Consensus LogP
14.1
Log S (ESOL)
-14.04
Class (ESOL)
Insoluble
Log S (Ali)
-17.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.28

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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