CAS RN: 1092540-52-7
Deuterated Atazanivir-D3-3
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251214 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1092540-52-7
- Purity/Analytical Methods: >99.0%
1092540-52-7 / methyl N-[(2S)-4,4,4-trideuterio-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(4-pyridin-2-ylphenyl)methyl-[[(2S)-4,4,4-trideuterio-2-(methoxycarbonylamino)-3,3-bis(trideuteriomethyl)butanoyl]amino]amino]butan-2-yl]amino]-1-oxo-3,3-bis(trideuteriomethyl)butan-2-yl]carbamate
Atazanavir-d5 | Deuterated Atazanivir-D3-3 | C38H52N6O7
Basic Information
CAS
1092540-52-7
Multi CAS
Yes
Molecular Formula
C38H52N6O7
Molecular Weight
723.000000
Exact Mass
722.502729
SMILES
[2H]C([2H])([2H])C([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])NC(=O)OC)O)NC(=O)OC)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChI
InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1/i1D3,2D3,3D3,4D3,5D3,6D3
InChIKey
AXRYRYVKAWYZBR-AAPVVJSESA-N
Synonyms
Atazanavir-d5
Deuterated Atazanivir-D3-3
C38H52N6O7
Deuterated Atazanivir
SCHEMBL1396072
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
18
Fraction Csp3
0.45
Rotatable bonds
14
H-bond acceptors
9
H-bond donors
5
Molar refractivity
193.88
TPSA
171.22
LogP / Solubility
WLOGP
4.21
MLOGP
3.77
XLogP3
5.6
Consensus LogP
4.53
Log S (ESOL)
-6.2
Class (ESOL)
Insoluble
Log S (Ali)
-8.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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