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CAS 1435786-04-1 GLYX13 molecular structure lightbox
CAS RN: 1435786-04-1

GLYX13

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250710 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1435786-04-1
  • Purity/Analytical Methods: >99.0%
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1435786-04-1 / (2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

Standard CAS: 1435786-04-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1435786-04-1
Multi CAS
No
Molecular Formula
C20H32F3N5O8
Molecular Weight
527.500000
Exact Mass
527.220297
SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C18H31N5O6.C2HF3O2/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26;3-2(4,5)1(6)7/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27);(H,6,7)/t9-,10-,11+,12+,13+,14+;/m1./s1
InChIKey
BCWVNVCGYWOAAK-GDLIIDCZSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
6
Molar refractivity
115.62
TPSA
216.59

LogP / Solubility

WLOGP
-2.34
MLOGP
-2.02
XLogP3
-2.34
Consensus LogP
-2.23
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
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)
-7.6

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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