CAS RN: 1353859-00-3
CX6258(HCL)
Product Availability
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10 package records8 with current stock4 grade groups
- Product code: starshine_CAS1353859-00-3
- Purity/Analytical Methods: >99.0%
1353859-00-3 / (3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride
Basic Information
CAS
1353859-00-3
Multi CAS
No
Molecular Formula
C26H25Cl2N3O3
Molecular Weight
498.400000
Exact Mass
497.127297
SMILES
CN1CCCN(CC1)C(=O)C2=CC=CC(=C2)C3=CC=C(O3)/C=C/4\C5=C(C=CC(=C5)Cl)NC4=O.Cl
InChI
InChI=1S/C26H24ClN3O3.ClH/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31;/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31);1H/b22-16+;
InChIKey
YYIMMVXTWBIEAG-YHLMHSEJSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
17
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
137.36
TPSA
65.79
LogP / Solubility
WLOGP
5.29
MLOGP
4.69
XLogP3
5.29
Consensus LogP
5.09
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-7.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.65
Class (SILICOS-IT)
Insoluble
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
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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