CAS RN: 1092061-61-4
Crebinostat
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.20251112 | 1mg / 5mg / 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1092061-61-4
- Purity/Analytical Methods: >99.0%
1092061-61-4 / N'-hydroxy-N-[(E)-(4-phenylphenyl)methylideneamino]heptanediamide
Crebinostat | CHEMBL3759982 | N'-Hydroxy-N-[(E)-(4-phenylphenyl)methylideneamino]heptanediamide
Basic Information
CAS
1092061-61-4
Multi CAS
Yes
Molecular Formula
C20H23N3O3
Molecular Weight
353.400000
Exact Mass
353.173942
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)/C=N/NC(=O)CCCCCC(=O)NO
InChI
InChI=1S/C20H23N3O3/c24-19(9-5-2-6-10-20(25)23-26)22-21-15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1,3-4,7-8,11-15,26H,2,5-6,9-10H2,(H,22,24)(H,23,25)/b21-15+
InChIKey
AEIVDBATQVVQFS-RCCKNPSSSA-N
Synonyms
Crebinostat
CHEMBL3759982
N'-Hydroxy-N-[(E)-(4-phenylphenyl)methylideneamino]heptanediamide
7-(2-([1,1'-Biphenyl]-4-ylmethylene)hydrazinyl)-N-hydroxy-7-oxoheptanamide
Crebinostat?
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
3
Molar refractivity
100.63
TPSA
90.79
LogP / Solubility
WLOGP
3.26
MLOGP
2.89
XLogP3
2.7
Consensus LogP
2.95
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble
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)
-2.56
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
2.5
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