CAS RN: 129225-22-5
AC-D-2-NAL-D-4-CLPHE-D-3-PAL
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260322 | 25mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS129225-22-5
- Purity/Analytical Methods: >99.0%
129225-22-5 / (2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoic acid
Basic Information
CAS
129225-22-5
Multi CAS
No
Molecular Formula
C32H31ClN4O5
Molecular Weight
587.100000
Exact Mass
586.198298
SMILES
CC(=O)N[C@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@H](CC3=CC=C(C=C3)Cl)C(=O)N[C@H](CC4=CN=CC=C4)C(=O)O
InChI
InChI=1S/C32H31ClN4O5/c1-20(38)35-27(17-22-8-11-24-6-2-3-7-25(24)15-22)30(39)36-28(16-21-9-12-26(33)13-10-21)31(40)37-29(32(41)42)18-23-5-4-14-34-19-23/h2-15,19,27-29H,16-18H2,1H3,(H,35,38)(H,36,39)(H,37,40)(H,41,42)/t27-,28-,29-/m1/s1
InChIKey
UELARIGGXWXYRN-MPFGFTFXSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
22
Fraction Csp3
0.22
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
4
Molar refractivity
159.85
TPSA
137.49
LogP / Solubility
WLOGP
3.48
MLOGP
3.1
XLogP3
4.6
Consensus LogP
3.73
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.8
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)
-3.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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