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CAS 128802-76-6 SUC-ALA-GLU-PRO-PHE-PNA molecular structure lightbox
CAS RN: 128802-76-6

SUC-ALA-GLU-PRO-PHE-PNA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251219 10mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS128802-76-6
  • Purity/Analytical Methods: >99.0%
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128802-76-6 / (4S)-4-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

Standard CAS: 128802-76-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128802-76-6
Multi CAS
No
Molecular Formula
C32H38N6O11
Molecular Weight
682.700000
Exact Mass
682.259856
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)CCC(=O)O
InChI
InChI=1S/C32H38N6O11/c1-19(33-26(39)14-16-28(42)43)29(44)35-23(13-15-27(40)41)32(47)37-17-5-8-25(37)31(46)36-24(18-20-6-3-2-4-7-20)30(45)34-21-9-11-22(12-10-21)38(48)49/h2-4,6-7,9-12,19,23-25H,5,8,13-18H2,1H3,(H,33,39)(H,34,45)(H,35,44)(H,36,46)(H,40,41)(H,42,43)/t19-,23-,24-,25-/m0/s1
InChIKey
NXIHRDNJQWUSLK-KMAVCZJNSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
17
H-bond acceptors
9
H-bond donors
6
Molar refractivity
171.81
TPSA
254.45

LogP / Solubility

WLOGP
0.97
MLOGP
0.91
XLogP3
0.7
Consensus LogP
0.86
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.94
Class (SILICOS-IT)
Insoluble

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)
-6.2

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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