CAS RN: 365462-23-3

N-[2-Hydroxy-6-(4-methoxybenzamido)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide

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  • Product code: starshine_CAS365462-23-3
  • Purity/Analytical Methods: >99.0%
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365462-23-3 / N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide

Standard CAS: 365462-23-3 Multi CAS: No

Basic Information

CAS
365462-23-3
Multi CAS
No
Molecular Formula
C27H30N4O4
Molecular Weight
474.600000
Exact Mass
474.226705
InChI
InChI=1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)
InChIKey
IJNIQYINMSGIPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
137.78
TPSA
94.14

LogP / Solubility

WLOGP
4.05
MLOGP
3.59
XLogP3
3.5
Consensus LogP
3.71
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
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)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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