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CAS 10538-99-5 LY 345899) molecular structure lightbox
CAS RN: 10538-99-5

LY 345899)

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  • Product code: starshine_CAS10538-99-5
  • Purity/Analytical Methods: >99.0%
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10538-99-5 / (2S)-2-[[4-(3-amino-1,9-dioxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid

LY 345899 | (2S)-2-(4-(3-Amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)benzamido)pentanedioic acid | MFCD29920315

Standard CAS: 10538-99-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10538-99-5
Multi CAS
Yes
Molecular Formula
C20H21N7O7
Molecular Weight
471.400000
Exact Mass
471.150246
SMILES
C1C2CN(C(=O)N2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11?,12-/m0/s1
InChIKey
JSNFRYBHBVDHSG-KIYNQFGBSA-N
Synonyms
LY 345899 (2S)-2-(4-(3-Amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)benzamido)pentanedioic acid MFCD29920315 ly345899 (2S)-2-[[4-(3-amino-1,9-dioxo-5,6,6a,7-tetrahydro-4H-imidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
6
Molar refractivity
118.97
TPSA
211.05

LogP / Solubility

WLOGP
-0.36
MLOGP
-0.28
XLogP3
-1.6
Consensus LogP
-0.75
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-5.85

Drug-likeness / Medicinal Chemistry

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

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