CAS RN: 1155360-99-8
CytochroMe P450 14a-deMethylase inhibitor 1a
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250422 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1155360-99-8
- Purity/Analytical Methods: >99.0%
1155360-99-8 / 1-[benzyl(prop-2-enyl)amino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Cytochrome P450 14a-demethylase inhibitor 1a | 1-[benzyl(prop-2-enyl)amino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol | CHEMBL561614
Basic Information
CAS
1155360-99-8
Multi CAS
No
Molecular Formula
C21H22F2N4O
Molecular Weight
384.400000
Exact Mass
384.176168
SMILES
C=CCN(CC1=CC=CC=C1)CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C21H22F2N4O/c1-2-10-26(12-17-6-4-3-5-7-17)13-21(28,14-27-16-24-15-25-27)19-9-8-18(22)11-20(19)23/h2-9,11,15-16,28H,1,10,12-14H2
InChIKey
PNAAGRDZVKSGKR-UHFFFAOYSA-N
Synonyms
Cytochrome P450 14a-demethylase inhibitor 1a
1-[benzyl(prop-2-enyl)amino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CHEMBL561614
AS-85277
H55045
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.24
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
102.19
TPSA
54.18
LogP / Solubility
WLOGP
3.13
MLOGP
2.78
XLogP3
2.8
Consensus LogP
2.9
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.84
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
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