CAS 3084244-26-5 3-(4-(1′-(4-(3-Amino-6-(2-hydroxyphenyl)pyridazin-4-yl)phenyl)-[1,4′-bipiperidin]-4-yl)phenoxy)piperidine-2,6-dione molecular structure

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CAS RN: 3084244-26-5

3-(4-(1′-(4-(3-Amino-6-(2-hydroxyphenyl)pyridazin-4-yl)phenyl)-[1,4′-bipiperidin]-4-yl)phenoxy)piperidine-2,6-dione

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3084244-26-5 / 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione

AU-24118 | SCHEMBL31548737 | EX-A13119

Standard CAS: 3084244-26-5 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

3084244-26-5

Multi CAS

Molecular Formula

C37H40N6O4

Molecular Weight

632.700000

Exact Mass

632.311104

SMILES

C1CC(=O)NC(=O)C1OC2=CC=C(C=C2)C3CCN(CC3)C4CCN(CC4)C5=CC=C(C=C5)C6=CC(=NN=C6N)C7=CC=CC=C7O

InChI

InChI=1S/C37H40N6O4/c38-36-31(23-32(40-41-36)30-3-1-2-4-33(30)44)26-5-9-27(10-6-26)43-21-17-28(18-22-43)42-19-15-25(16-20-42)24-7-11-29(12-8-24)47-34-13-14-35(45)39-37(34)46/h1-12,23,25,28,34,44H,13-22H2,(H2,38,41)(H,39,45,46)

InChIKey

KKSYHCQMBAMWOQ-UHFFFAOYSA-N

Synonyms

AU-24118 SCHEMBL31548737 EX-A13119 HY-163410 CS-1012817

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.35

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

181.01

TPSA

133.91

LogP / Solubility

WLOGP

5.13

MLOGP

4.57

XLogP3

4.6

Consensus LogP

4.77

Log S (ESOL)

-6.91

Class (ESOL)

Insoluble

Log S (Ali)

-8.45

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-8.87

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

Yes

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.94

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Yes

Egan

Muegge

Bioavailability score

0.17

Brenk alerts

Leadlikeness

Synthetic Accessibility

6.5

3-(4-(1′-(4-(3-Amino-6-(2-hydroxyphenyl)pyridazin-4-yl)phenyl)-[1,4′-bipiperidin]-4-yl)phenoxy)piperidine-2,6-dione

Product Availability

3084244-26-5 / 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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