CAS RN: 913-04-2
BZ-DL-ARG-BETANA HCL
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS913-04-2
- Purity/Analytical Methods: >99.0%
913-04-2 / N-[5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]benzamide;hydrochloride
Basic Information
CAS
913-04-2
Multi CAS
Yes
Molecular Formula
C23H26CLN5O2
Molecular Weight
439.900000
Exact Mass
439.177503
InChI
InChI=1S/C23H25N5O2.ClH/c24-23(25)26-14-6-11-20(28-21(29)17-8-2-1-3-9-17)22(30)27-19-13-12-16-7-4-5-10-18(16)15-19;/h1-5,7-10,12-13,15,20H,6,11,14H2,(H,27,30)(H,28,29)(H4,24,25,26);1H
InChIKey
BNGRKDJZQIGWQF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
4
Molar refractivity
127.43
TPSA
122.6
LogP / Solubility
WLOGP
3.05
MLOGP
2.71
XLogP3
3.05
Consensus LogP
2.94
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.24
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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