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CAS 130835-45-9 pGlu-Pro-Arg-MNA molecular structure lightbox
CAS RN: 130835-45-9

pGlu-Pro-Arg-MNA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250815 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS130835-45-9
  • Purity/Analytical Methods: >99.0%
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130835-45-9 / (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(2-methoxy-4-nitroanilino)-1-oxopentan-2-yl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

Standard CAS: 130835-45-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130835-45-9
Multi CAS
No
Molecular Formula
C23H32N8O7
Molecular Weight
532.500000
Exact Mass
532.239395
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3
InChI
InChI=1S/C23H32N8O7/c1-38-18-12-13(31(36)37)6-7-14(18)28-20(33)15(4-2-10-26-23(24)25)29-21(34)17-5-3-11-30(17)22(35)16-8-9-19(32)27-16/h6-7,12,15-17H,2-5,8-11H2,1H3,(H,27,32)(H,28,33)(H,29,34)(H4,24,25,26)/t15-,16-,17-/m0/s1
InChIKey
PWEMRMLJCWKESY-ULQDDVLXSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
5
Molar refractivity
136.02
TPSA
224.38

LogP / Solubility

WLOGP
-0.65
MLOGP
-0.53
XLogP3
-1.1
Consensus LogP
-0.76
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly 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)
-6.43

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
5.5

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