CAS 1010085-13-8 MK-5108 (VX-689) molecular structure

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CAS RN: 1010085-13-8

MK-5108 (VX-689)

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Batchno.20250225	100mg	In stock	Shanghai		Inquiry
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Batchno.20260501	25mg	In stock	Shanghai		Inquiry
Batchno.20250526	50mg	In stock	Shanghai		Inquiry
Batchno.20250627	5mg / 10mg / 25mg / 100mg	Out of stock		5-7 business days	Inquiry

Product code: starshine_CAS1010085-13-8
Purity/Analytical Methods: >99.0%

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1010085-13-8 / 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid

MK-5108 | MK-5108 (VX-689) | VX-689

Standard CAS: 1010085-13-8 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

1010085-13-8

Multi CAS

Molecular Formula

C22H21ClFN3O3S

Molecular Weight

461.900000

Exact Mass

461.097619

SMILES

C1CC(CCC1OC2=C(C(=CC=C2)Cl)F)(CC3=NC(=CC=C3)NC4=NC=CS4)C(=O)O

InChI

InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)

InChIKey

LCVIRAZGMYMNNT-UHFFFAOYSA-N

Synonyms

MK-5108 MK-5108 (VX-689) VX-689 MK 5108 MK5108

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.32

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

117.7

TPSA

84.34

LogP / Solubility

WLOGP

5.71

MLOGP

5.06

XLogP3

5.4

Consensus LogP

5.39

Log S (ESOL)

-6.24

Class (ESOL)

Insoluble

Log S (Ali)

-7.47

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-8.24

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-1.48

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

MK-5108 (VX-689)

Product Availability

1010085-13-8 / 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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