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CAS 229975-97-7 Atazanavir Sulfate molecular structure lightbox
CAS RN: 229975-97-7

Atazanavir Sulfate

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15 package records14 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250811 100mg Out of stock Inquiry
Batchno.20251209 10mg In stock Inquiry
Batchno.20260428 1g In stock Inquiry
Batchno.20260625 200mg In stock Inquiry
Batchno.20250606 200mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
Batchno.20260216 250mg In stock Inquiry
Batchno.20260607 25g In stock Inquiry
Batchno.20260330 50mg In stock Inquiry
Batchno.20250424 5g In stock Inquiry
Batchno.20250430 5mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250510 1ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250120 1g In stock Shanghai Inquiry
Batchno.20251026 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20251206 25g In stock Shanghai Inquiry
Batchno.20260426 5g In stock Shanghai, Tianjin Inquiry
  • Product code: ICTA3411
  • Purity/Analytical Methods: >98.0%(HPLC)
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229975-97-7 / methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;sulfuric acid

Standard CAS: 229975-97-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
229975-97-7
Multi CAS
No
Molecular Formula
C38H54N6O11S
Molecular Weight
802.900000
Exact Mass
802.357128
SMILES
CC(C)(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)(C)C)NC(=O)OC)O)NC(=O)OC.OS(=O)(=O)O
InChI
InChI=1S/C38H52N6O7.H2O4S/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;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1
InChIKey
DQSGVVGOPRWTKI-QVFAWCHISA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
18
Fraction Csp3
0.45
Rotatable bonds
14
H-bond acceptors
11
H-bond donors
7
Molar refractivity
208.05
TPSA
245.82

LogP / Solubility

WLOGP
3.56
MLOGP
3.2
XLogP3
3.56
Consensus LogP
3.44
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-8.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.51
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)
-5.09

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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