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CAS 83397-56-2 PL017 molecular structure lightbox
CAS RN: 83397-56-2

PL017

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Batchno.20250215 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS83397-56-2
  • Purity/Analytical Methods: >99.0%
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83397-56-2 / (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide

Standard CAS: 83397-56-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83397-56-2
Multi CAS
Yes
Molecular Formula
C29H37N5O5
Molecular Weight
535.600000
Exact Mass
535.279469
InChI
InChI=1S/C29H37N5O5/c1-32(25(18-19-7-3-2-4-8-19)29(39)33-15-5-9-23(33)26(31)36)28(38)24-10-6-16-34(24)27(37)22(30)17-20-11-13-21(35)14-12-20/h2-4,7-8,11-14,22-25,35H,5-6,9-10,15-18,30H2,1H3,(H2,31,36)/t22-,23+,24-,25-/m0/s1
InChIKey
JAKBYSTWCHUQOK-NDBXHCKUSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
145.15
TPSA
150.27

LogP / Solubility

WLOGP
0.8
MLOGP
0.74
XLogP3
1.5
Consensus LogP
1.01
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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