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CAS 79561-22-1 Alarelin molecular structure lightbox
CAS RN: 79561-22-1

Alarelin

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2 package records2 with current stock2 grade groups
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Batchno.20251015 1ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250309 10mg / 50mg / 250mg / 1g Confirm by inquiry Shanghai, Hebei 5-7 business days Inquiry
  • Product code: starshine_CAS79561-22-1
  • Purity/Analytical Methods: >99.0%
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79561-22-1 / acetic acid;N-[1-[[1-[[1-[[1-[[1-[[1-[[5-(diaminomethylideneamino)-1-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

Standard CAS: 79561-22-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79561-22-1
Multi CAS
Yes
Molecular Formula
C58H82N16O14
Molecular Weight
1227.400000
Exact Mass
1226.619641
InChI
InChI=1S/C56H78N16O12.2C2H4O2/c1-5-60-54(83)45-13-9-21-72(45)55(84)39(12-8-20-61-56(57)58)66-50(79)40(22-30(2)3)67-47(76)31(4)64-49(78)41(23-32-14-16-35(74)17-15-32)68-53(82)44(28-73)71-51(80)42(24-33-26-62-37-11-7-6-10-36(33)37)69-52(81)43(25-34-27-59-29-63-34)70-48(77)38-18-19-46(75)65-38;2*1-2(3)4/h6-7,10-11,14-17,26-27,29-31,38-45,62,73-74H,5,8-9,12-13,18-25,28H2,1-4H3,(H,59,63)(H,60,83)(H,64,78)(H,65,75)(H,66,79)(H,67,76)(H,68,82)(H,69,81)(H,70,77)(H,71,80)(H4,57,58,61);2*1H3,(H,3,4)/t31-,38?,39+,40+,41+,42+,43+,44+,45+;;/m1../s1
InChIKey
DPWSRXJWCYEGIV-CWMZTGDLSA-N

Computed Properties

Structural Parameters

Heavy atom count
88
Aromatic heavy atom count
20
Fraction Csp3
0.5
Rotatable bonds
30
H-bond acceptors
15
H-bond donors
16
Molar refractivity
319.64
TPSA
468.84

LogP / Solubility

WLOGP
-2.37
MLOGP
-1.97
XLogP3
-2.37
Consensus LogP
-2.24
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.27
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.89

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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