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CAS 1257044-57-7 methyl 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-(piperazin-1-yl)benzoate molecular structure lightbox
CAS RN: 1257044-57-7

methyl 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-(piperazin-1-yl)benzoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250719 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1257044-57-7
  • Purity/Analytical Methods: >99.0%
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1257044-57-7 / methyl 4-piperazin-1-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate

Standard CAS: 1257044-57-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1257044-57-7
Multi CAS
No
Molecular Formula
C19H20N4O3
Molecular Weight
352.400000
Exact Mass
352.153541
SMILES
COC(=O)C1=C(C=C(C=C1)N2CCNCC2)OC3=CN=C4C(=C3)C=CN4
InChI
InChI=1S/C19H20N4O3/c1-25-19(24)16-3-2-14(23-8-6-20-7-9-23)11-17(16)26-15-10-13-4-5-21-18(13)22-12-15/h2-5,10-12,20H,6-9H2,1H3,(H,21,22)
InChIKey
DTIHHPHJAJHJKC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.26
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
99.03
TPSA
79.48

LogP / Solubility

WLOGP
2.55
MLOGP
2.26
XLogP3
2.2
Consensus LogP
2.34
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

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

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