CAS RN: 1627603-21-7
TAK-020
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.20250417 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1627603-21-7
- Purity/Analytical Methods: >99.0%
1627603-21-7 / 3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
Basic Information
CAS
1627603-21-7
Multi CAS
No
Molecular Formula
C18H17N5O3
Molecular Weight
351.400000
Exact Mass
351.133139
SMILES
C=CC(=O)N1CC[C@@H](C1)OC2=NC(=CC3=CC=CC=C32)C4=NNC(=O)N4
InChI
InChI=1S/C18H17N5O3/c1-2-15(24)23-8-7-12(10-23)26-17-13-6-4-3-5-11(13)9-14(19-17)16-20-18(25)22-21-16/h2-6,9,12H,1,7-8,10H2,(H2,20,21,22,25)/t12-/m0/s1
InChIKey
HIMUHMBGRATXMK-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
95.76
TPSA
103.97
LogP / Solubility
WLOGP
1.48
MLOGP
1.32
XLogP3
2
Consensus LogP
1.6
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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