CAS RN: 189684-53-5
AC-VDVAD-PNA
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.20250121 | 1mg / 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS189684-53-5
- Purity/Analytical Methods: >99.0%
189684-53-5 / 3-[2-[[2-[[2-[(2-acetamido-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-(4-nitroanilino)-4-oxobutanoic acid
Basic Information
CAS
189684-53-5
Multi CAS
No
Molecular Formula
C29H41N7O12
Molecular Weight
679.700000
Exact Mass
679.281320
SMILES
CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C
InChI
InChI=1S/C29H41N7O12/c1-13(2)23(31-16(6)37)29(46)34-20(12-22(40)41)27(44)35-24(14(3)4)28(45)30-15(5)25(42)33-19(11-21(38)39)26(43)32-17-7-9-18(10-8-17)36(47)48/h7-10,13-15,19-20,23-24H,11-12H2,1-6H3,(H,30,45)(H,31,37)(H,32,43)(H,33,42)(H,34,46)(H,35,44)(H,38,39)(H,40,41)
InChIKey
SIOKOOKURWWOID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
18
H-bond acceptors
10
H-bond donors
8
Molar refractivity
166.91
TPSA
292.34
LogP / Solubility
WLOGP
-0.74
MLOGP
-0.59
XLogP3
-0.1
Consensus LogP
-0.48
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.39
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
6.5
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