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CAS 1446350-60-2 1H-Imidazole-4-carboxylic acid, 4,5-dihydro-2-(4-methoxyphenyl)-4-phenyl-1-(phenylmethyl)-5-[4-[(phenylmethyl)amino]phenyl]-, ethyl ester, (4R,5R)-rel- molecular structure lightbox
CAS RN: 1446350-60-2

1H-Imidazole-4-carboxylic acid, 4,5-dihydro-2-(4-methoxyphenyl)-4-phenyl-1-(phenylmethyl)-5-[4-[(phenylmethyl)amino]phenyl]-, ethyl ester, (4R,5R)-rel-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260320 25mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1446350-60-2
  • Purity/Analytical Methods: >99.0%
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1446350-60-2 / ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate

Standard CAS: 1446350-60-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1446350-60-2
Multi CAS
No
Molecular Formula
C39H37N3O3
Molecular Weight
595.700000
Exact Mass
595.283492
SMILES
CCOC(=O)[C@]1([C@H](N(C(=N1)C2=CC=C(C=C2)OC)CC3=CC=CC=C3)C4=CC=C(C=C4)NCC5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C39H37N3O3/c1-3-45-38(43)39(33-17-11-6-12-18-33)36(31-19-23-34(24-20-31)40-27-29-13-7-4-8-14-29)42(28-30-15-9-5-10-16-30)37(41-39)32-21-25-35(44-2)26-22-32/h4-26,36,40H,3,27-28H2,1-2H3/t36-,39-/m1/s1
InChIKey
XXDLWRCUPASJGY-AEGYFVCZSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
30
Fraction Csp3
0.18
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
1
Molar refractivity
179.22
TPSA
63.16

LogP / Solubility

WLOGP
7.77
MLOGP
6.88
XLogP3
7.5
Consensus LogP
7.38
Log S (ESOL)
-8.2
Class (ESOL)
Insoluble
Log S (Ali)
-10.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.3
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)
-0.84

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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