CAS RN: 1144044-02-9
CWP232228
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250421 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1144044-02-9
- Purity/Analytical Methods: >99.0%
1144044-02-9 / disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(2-methylindazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate
CWP232228 sodium | CWP232228 | disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(2-methylindazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate
Basic Information
CAS
1144044-02-9
Multi CAS
Yes
Molecular Formula
C33H34N7Na2O7P
Molecular Weight
717.600000
Exact Mass
717.205272
SMILES
CN1C=C2C=CC=C(C2=N1)CN3C[C@H]4N([C@H](C3=O)CC5=CC=C(C=C5)OP(=O)([O-])[O-])C(=O)CN(N4C(=O)NCC6=CC=CC=C6)CC=C.[Na+].[Na+]
InChI
InChI=1S/C33H36N7O7P.2Na/c1-3-16-38-22-30(41)39-28(17-23-12-14-27(15-13-23)47-48(44,45)46)32(42)37(20-26-11-7-10-25-19-36(2)35-31(25)26)21-29(39)40(38)33(43)34-18-24-8-5-4-6-9-24;;/h3-15,19,28-29H,1,16-18,20-22H2,2H3,(H,34,43)(H2,44,45,46);;/q;2*+1/p-2/t28-,29-;;/m0../s1
InChIKey
KKMKZLQVDAGSOA-GDUXWEAWSA-L
Synonyms
CWP232228 sodium
CWP232228
disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(2-methylindazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate
Sodium 4-(((6S,9aS)-2-allyl-1-(benzylcarbamoyl)-8-((2-methyl-2H-indazol-7-yl)methyl)-4,7-dioxooctahydro-1H-pyrazino[2,1-c][1,2,4]triazin-6-yl)methyl)phenyl phosphate
orb1309804
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
21
Fraction Csp3
0.27
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
1
Molar refractivity
171.22
TPSA
166.44
LogP / Solubility
WLOGP
-4.47
MLOGP
-3.88
XLogP3
-4.47
Consensus LogP
-4.27
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.27
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
6.5
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