CAS 104881-72-3 H-D-ALA-LEU-LYS-AMC molecular structure

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CAS RN: 104881-72-3

H-D-ALA-LEU-LYS-AMC

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Product code: starshine_CAS104881-72-3
Purity/Analytical Methods: >99.0%

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104881-72-3 / 6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide

D-Ala-Leu-Lys-7-amido-4-methylcoumarin | 6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide | H-D-Ala-Leu-Lys-Amc

Standard CAS: 104881-72-3 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

104881-72-3

Multi CAS

Yes

Molecular Formula

C25H37N5O5

Molecular Weight

487.600000

Exact Mass

487.279469

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(C)N

InChI

InChI=1S/C25H37N5O5/c1-14(2)11-20(30-23(32)16(4)27)25(34)29-19(7-5-6-10-26)24(33)28-17-8-9-18-15(3)12-22(31)35-21(18)13-17/h8-9,12-14,16,19-20H,5-7,10-11,26-27H2,1-4H3,(H,28,33)(H,29,34)(H,30,32)

InChIKey

FHYIXLQAMONDNN-UHFFFAOYSA-N

Synonyms

D-Ala-Leu-Lys-7-amido-4-methylcoumarin 6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide H-D-Ala-Leu-Lys-Amc DTXSID10392201 DB-040571

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.52

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

135.72

TPSA

169.55

LogP / Solubility

WLOGP

1.53

MLOGP

1.38

XLogP3

1.1

Consensus LogP

1.34

Log S (ESOL)

-3.25

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.66

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.54

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

Yes

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-4.61

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Egan

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

H-D-ALA-LEU-LYS-AMC

Product Availability

104881-72-3 / 6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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