CAS 1127308-52-4 ROCK inhibitor-2 molecular structure

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CAS RN: 1127308-52-4

ROCK inhibitor-2

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Batch No.	Package	Availability	Warehouse	Inquiry
Batchno.20250908	5mg / 25mg	Confirm by inquiry	Shanghai	Inquiry

Product code: starshine_CAS1127308-52-4
Purity/Analytical Methods: >99.0%

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1127308-52-4 / N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide

ROCK inhibitor-2 | n-[(1r)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide | CHEMBL4448806

Standard CAS: 1127308-52-4 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

1127308-52-4

Multi CAS

Molecular Formula

C21H20N2O2

Molecular Weight

332.400000

Exact Mass

332.152478

SMILES

C[C@H](C1=CC(=CC=C1)OC)NC(=O)C2=CC=C(C=C2)C3=CC=NC=C3

InChI

InChI=1S/C21H20N2O2/c1-15(19-4-3-5-20(14-19)25-2)23-21(24)18-8-6-16(7-9-18)17-10-12-22-13-11-17/h3-15H,1-2H3,(H,23,24)/t15-/m1/s1

InChIKey

JRVSFZKYQCETAH-OAHLLOKOSA-N

Synonyms

ROCK inhibitor-2 n-[(1r)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide CHEMBL4448806 (R)-N-(1-(3-Methoxyphenyl)ethyl)-4-(pyridin-4-yl)benzamide orb1309156

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.14

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

98.55

TPSA

51.22

LogP / Solubility

WLOGP

4.25

MLOGP

3.75

XLogP3

3.6

Consensus LogP

3.87

Log S (ESOL)

-4.78

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.35

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.95

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-1.73

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

ROCK inhibitor-2

Product Availability

1127308-52-4 / N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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