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CAS 52299-14-6 SUC-ALA-ALA-ALA-PNA molecular structure lightbox
CAS RN: 52299-14-6

SUC-ALA-ALA-ALA-PNA

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3 package records2 with current stock3 grade groups
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  • Product code: starshine_CAS52299-14-6
  • Purity/Analytical Methods: >99.0%
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52299-14-6 / 4-[[1-[[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 52299-14-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52299-14-6
Multi CAS
Yes
Molecular Formula
C19H25N5O8
Molecular Weight
451.400000
Exact Mass
451.170313
InChI
InChI=1S/C19H25N5O8/c1-10(20-15(25)8-9-16(26)27)17(28)21-11(2)18(29)22-12(3)19(30)23-13-4-6-14(7-5-13)24(31)32/h4-7,10-12H,8-9H2,1-3H3,(H,20,25)(H,21,28)(H,22,29)(H,23,30)(H,26,27)/t10-,11-,12-/m0/s1
InChIKey
GVUGADOWXGKRAE-SRVKXCTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
5
Molar refractivity
111.41
TPSA
196.84

LogP / Solubility

WLOGP
-0.09
MLOGP
-0.05
XLogP3
-0.4
Consensus LogP
-0.18
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-5.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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