Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1259028-99-3 / 1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonyl-methylamino]phenyl]-3-phenylurea
Basic Information
CAS
1259028-99-3
Multi CAS
No
Molecular Formula
C23H20FN5O3S
Molecular Weight
465.500000
Exact Mass
465.127089
SMILES
CN(C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2)S(=O)(=O)C3=CN(N=C3)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H20FN5O3S/c1-28(33(31,32)22-15-25-29(16-22)21-11-7-17(24)8-12-21)20-13-9-19(10-14-20)27-23(30)26-18-5-3-2-4-6-18/h2-16H,1H3,(H2,26,27,30)
InChIKey
NSLIQOPYDUKWTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
23
Fraction Csp3
0.04
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
124.64
TPSA
96.33
LogP / Solubility
WLOGP
4.48
MLOGP
3.97
XLogP3
3.3
Consensus LogP
3.92
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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