CAS RN: 1132747-14-8
Atazanavir-D5
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.20260110 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1132747-14-8
- Purity/Analytical Methods: >99.0%
1132747-14-8 / methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Atazanavir-d5 | Deuterated Atazanivir-D3-3 | C38H52N6O7
Basic Information
CAS
1132747-14-8
Multi CAS
Yes
Molecular Formula
C38H52N6O7
Molecular Weight
709.900000
Exact Mass
709.421132
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C[C@@H]([C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)[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)
InChIKey
AXRYRYVKAWYZBR-UHFFFAOYSA-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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