CAS RN: 1071992-99-8
AT-406(AT406)
Product Availability
Choose a grade to view its available package options.
11 package records8 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250706 | 5mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1071992-99-8
- Purity/Analytical Methods: >99.0%
1071992-99-8 / (5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
Xevinapant | AT-406 | AT406
Basic Information
CAS
1071992-99-8
Multi CAS
Yes
Molecular Formula
C32H43N5O4
Molecular Weight
561.700000
Exact Mass
561.331505
SMILES
C[C@@H](C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)CC(C)C)NC
InChI
InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1
InChIKey
LSXUTRRVVSPWDZ-MKKUMYSQSA-N
Synonyms
Xevinapant
AT-406
AT406
Debio1143
Debio 1143
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
157.63
TPSA
110.85
LogP / Solubility
WLOGP
2.62
MLOGP
2.35
XLogP3
3.1
Consensus LogP
2.69
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-4.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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![CAS 1071993-04-8 (5S,8S,10aR,Z)-Methyl 5-(tert-butoxycarbonylaMino)-6-oxo-1,4,5,6,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1071993-04-8.gif)
