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CAS 163560-19-8 AMARA peptide molecular structure lightbox
CAS RN: 163560-19-8

AMARA peptide

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260216 1mg In stock Hebei Inquiry
Batchno.20250603 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS163560-19-8
  • Purity/Analytical Methods: >99.0%
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163560-19-8 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Standard CAS: 163560-19-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163560-19-8
Multi CAS
No
Molecular Formula
C62H115N27O17S
Molecular Weight
1542.800000
Exact Mass
1541.868496
SMILES
C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N
InChI
InChI=1S/C62H115N27O17S.C2H4O2/c1-28(2)26-42(56(103)81-36(10)49(96)85-38(17-13-22-73-60(66)67)54(101)86-39(18-14-23-74-61(68)69)55(102)87-41(58(105)106)19-15-24-75-62(70)71)88-50(97)33(7)77-45(92)30(4)76-47(94)32(6)82-57(104)43(27-90)89-51(98)34(8)78-46(93)31(5)79-52(99)37(16-12-21-72-59(64)65)84-48(95)35(9)80-53(100)40(20-25-107-11)83-44(91)29(3)63;1-2(3)4/h28-43,90H,12-27,63H2,1-11H3,(H,76,94)(H,77,92)(H,78,93)(H,79,99)(H,80,100)(H,81,103)(H,82,104)(H,83,91)(H,84,95)(H,85,96)(H,86,101)(H,87,102)(H,88,97)(H,89,98)(H,105,106)(H4,64,65,72)(H4,66,67,73)(H4,68,69,74)(H4,70,71,75);1H3,(H,3,4)/t29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-;/m0./s1
InChIKey
JJRZMKJUCFIDJN-ARTDHNELSA-N

Computed Properties

Structural Parameters

Heavy atom count
107
Fraction Csp3
0.69
Rotatable bonds
51
H-bond acceptors
22
H-bond donors
25
Molar refractivity
397.22
TPSA
748.55

LogP / Solubility

WLOGP
-10.65
MLOGP
-9.21
XLogP3
-10.4
Consensus LogP
-10.09
Log S (ESOL)
0.67
Class (ESOL)
Highly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.97
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)
-19.69

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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