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CAS 59188-28-2 N-BENZOYL-PRO-PHE-ARG P-NITROANILIDE HYDROCHLORIDE molecular structure lightbox
CAS RN: 59188-28-2

N-BENZOYL-PRO-PHE-ARG P-NITROANILIDE HYDROCHLORIDE

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251003 5mg / 25mg / 100mg Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS59188-28-2
  • Purity/Analytical Methods: >99.0%
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59188-28-2 / 1-benzoyl-N-[1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride

Standard CAS: 59188-28-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59188-28-2
Multi CAS
Yes
Molecular Formula
C33H39CLN8O6
Molecular Weight
679.200000
Exact Mass
678.268109
InChI
InChI=1S/C33H38N8O6.ClH/c34-33(35)36-19-7-13-26(29(42)37-24-15-17-25(18-16-24)41(46)47)38-30(43)27(21-22-9-3-1-4-10-22)39-31(44)28-14-8-20-40(28)32(45)23-11-5-2-6-12-23;/h1-6,9-12,15-18,26-28H,7-8,13-14,19-21H2,(H,37,42)(H,38,43)(H,39,44)(H4,34,35,36);1H
InChIKey
OGYWLWIIQPDFPW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
14
H-bond acceptors
7
H-bond donors
5
Molar refractivity
183.39
TPSA
215.15

LogP / Solubility

WLOGP
2.53
MLOGP
2.28
XLogP3
2.53
Consensus LogP
2.45
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.07

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
6

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