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CAS 1198408-78-4 LDN-211904 molecular structure lightbox
CAS RN: 1198408-78-4

LDN-211904

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  • Product code: starshine_CAS1198408-78-4
  • Purity/Analytical Methods: >99.0%
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1198408-78-4 / N-(2-chlorophenyl)-6-piperidin-4-ylimidazo[1,2-a]pyridine-3-carboxamide;oxalic acid

ldn-211904 oxalate | LDN-211904 | N-(2-chlorophenyl)-6-(piperidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide oxalate

Standard CAS: 1198408-78-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1198408-78-4
Multi CAS
Yes
Molecular Formula
C21H21ClN4O5
Molecular Weight
444.900000
Exact Mass
444.120048
SMILES
C1CNCCC1C2=CN3C(=NC=C3C(=O)NC4=CC=CC=C4Cl)C=C2.C(=O)(C(=O)O)O
InChI
InChI=1S/C19H19ClN4O.C2H2O4/c20-15-3-1-2-4-16(15)23-19(25)17-11-22-18-6-5-14(12-24(17)18)13-7-9-21-10-8-13;3-1(4)2(5)6/h1-6,11-13,21H,7-10H2,(H,23,25);(H,3,4)(H,5,6)
InChIKey
ODBJGLKPAQMCJA-UHFFFAOYSA-N
Synonyms
ldn-211904 oxalate LDN-211904 N-(2-chlorophenyl)-6-(piperidin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide oxalate N-(2-chlorophenyl)-6-piperidin-4-ylimidazo[1,2-a]pyridine-3-carboxamide;oxalic acid LDN 211904

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
114.71
TPSA
133.03

LogP / Solubility

WLOGP
2.86
MLOGP
2.55
XLogP3
2.86
Consensus LogP
2.76
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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