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CAS 83701-04-6 N-ALPHA-BENZOYL-L-ARGININE 7-AMIDO-4-METHYLCOUMARIN HYDROCHLORIDE molecular structure lightbox
CAS RN: 83701-04-6

N-ALPHA-BENZOYL-L-ARGININE 7-AMIDO-4-METHYLCOUMARIN HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250616 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS83701-04-6
  • Purity/Analytical Methods: >99.0%
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83701-04-6 / N-[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]benzamide;hydrochloride

Standard CAS: 83701-04-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83701-04-6
Multi CAS
Yes
Molecular Formula
C23H26CLN5O4
Molecular Weight
471.900000
Exact Mass
471.167332
InChI
InChI=1S/C23H25N5O4.ClH/c1-14-12-20(29)32-19-13-16(9-10-17(14)19)27-22(31)18(8-5-11-26-23(24)25)28-21(30)15-6-3-2-4-7-15;/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,27,31)(H,28,30)(H4,24,25,26);1H/t18-;/m0./s1
InChIKey
XKAVYOJOHZLTDF-FERBBOLQSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.22
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
4
Molar refractivity
130.71
TPSA
152.81

LogP / Solubility

WLOGP
2.31
MLOGP
2.07
XLogP3
2.31
Consensus LogP
2.23
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.96

Drug-likeness / Medicinal Chemistry

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

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