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CAS 199433-58-4 (R)-4-(1-Aminoethyl)-N-1H-pyrrolo[2,3-b]pyridin-4-ylbenzamide molecular structure lightbox
CAS RN: 199433-58-4

(R)-4-(1-Aminoethyl)-N-1H-pyrrolo[2,3-b]pyridin-4-ylbenzamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250527 10mg / 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS199433-58-4
  • Purity/Analytical Methods: >99.0%
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199433-58-4 / 4-[(1R)-1-aminoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide

Standard CAS: 199433-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199433-58-4
Multi CAS
No
Molecular Formula
C16H16N4O
Molecular Weight
280.320000
Exact Mass
280.132411
SMILES
C[C@H](C1=CC=C(C=C1)C(=O)NC2=C3C=CNC3=NC=C2)N
InChI
InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1
InChIKey
JTVBXQAYBIJXRP-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
83.09
TPSA
83.8

LogP / Solubility

WLOGP
2.83
MLOGP
2.5
XLogP3
1.4
Consensus LogP
2.24
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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