CAS RN: 1888305-96-1
ERK5-IN-2
Product Availability
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6 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251130 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS1888305-96-1
- Purity/Analytical Methods: >99.0%
1888305-96-1 / 4-(2-bromo-6-fluorobenzoyl)-N-pyridin-3-yl-1H-pyrrole-2-carboxamide
Basic Information
CAS
1888305-96-1
Multi CAS
No
Molecular Formula
C17H11BrFN3O2
Molecular Weight
388.200000
Exact Mass
387.001870
SMILES
C1=CC(=C(C(=C1)Br)C(=O)C2=CNC(=C2)C(=O)NC3=CN=CC=C3)F
InChI
InChI=1S/C17H11BrFN3O2/c18-12-4-1-5-13(19)15(12)16(23)10-7-14(21-8-10)17(24)22-11-3-2-6-20-9-11/h1-9,21H,(H,22,24)
InChIKey
ATKCERYALDNMPL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
17
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
90.52
TPSA
74.85
LogP / Solubility
WLOGP
3.79
MLOGP
3.36
XLogP3
2.9
Consensus LogP
3.35
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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