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CAS 201422-04-0 Autocamtide-2-related inhibitory peptide, myristoylated molecular structure lightbox
CAS RN: 201422-04-0

Autocamtide-2-related inhibitory peptide, myristoylated

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250416 5mg / 25mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS201422-04-0
  • Purity/Analytical Methods: >99.0%
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201422-04-0 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-6-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

Standard CAS: 201422-04-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201422-04-0
Multi CAS
No
Molecular Formula
C78H142N22O20
Molecular Weight
1708.100000
Exact Mass
1707.077075
SMILES
CCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C78H142N22O20/c1-11-12-13-14-15-16-17-18-19-20-21-32-60(102)86-38-25-23-28-50(80)67(110)92-51(29-22-24-37-79)68(111)89-47(8)64(107)97-56(41-44(2)3)74(117)94-53(31-27-40-88-78(84)85)70(113)93-52(30-26-39-87-77(82)83)71(114)95-54(33-35-59(81)101)72(115)96-55(34-36-61(103)104)69(112)90-49(10)66(109)100-63(46(6)7)75(118)98-57(43-62(105)106)73(116)91-48(9)65(108)99-58(76(119)120)42-45(4)5/h44-58,63H,11-43,79-80H2,1-10H3,(H2,81,101)(H,86,102)(H,89,111)(H,90,112)(H,91,116)(H,92,110)(H,93,113)(H,94,117)(H,95,114)(H,96,115)(H,97,107)(H,98,118)(H,99,108)(H,100,109)(H,103,104)(H,105,106)(H,119,120)(H4,82,83,87)(H4,84,85,88)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,63-/m0/s1
InChIKey
QKOOKZWMKXOQRL-YJDHHEDVSA-N

Computed Properties

Structural Parameters

Heavy atom count
120
Fraction Csp3
0.76
Rotatable bonds
67
H-bond acceptors
21
H-bond donors
23
Molar refractivity
447.77
TPSA
714.13

LogP / Solubility

WLOGP
-2.15
MLOGP
-1.71
XLogP3
-3.6
Consensus LogP
-2.49
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-12.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.02
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)
-14.66

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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