![CAS 1104546-89-5 4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1104546-89-5.gif)
CAS RN: 1104546-89-5
4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione
Product Availability
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14 package records14 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260623 | 1ml | In stock | Inquiry |
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251120 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20260412 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20250422 | 1mg | In stock | Shanghai, Wuhan | Inquiry |
| Batchno.20250903 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250429 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250719 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250531 | 5mg | In stock | Shanghai, Wuhan | Inquiry |
| Batchno.20260515 | 5mg / 25mg / 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1104546-89-5
- Purity/Analytical Methods: >99.0%
1104546-89-5 / (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione
BYK204165 | BYK 204165 | PARP Inhibitor XIV
Basic Information
CAS
1104546-89-5
Multi CAS
Yes
Molecular Formula
C15H12N2O2
Molecular Weight
252.270000
Exact Mass
252.089878
SMILES
CN1C=CC=C1/C=C\2/C3=CC=CC=C3C(=O)NC2=O
InChI
InChI=1S/C15H12N2O2/c1-17-8-4-5-10(17)9-13-11-6-2-3-7-12(11)14(18)16-15(13)19/h2-9H,1H3,(H,16,18,19)/b13-9-
InChIKey
BTYSIDSTHDDAJW-LCYFTJDESA-N
Synonyms
BYK204165
BYK 204165
PARP Inhibitor XIV
4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione
(4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.2
TPSA
51.1
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
1.6
Consensus LogP
1.69
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
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