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CAS 167114-91-2 AUTOCAMTIDE-2-RELATED INHIBITORY PEPTIDE molecular structure lightbox
CAS RN: 167114-91-2

AUTOCAMTIDE-2-RELATED INHIBITORY PEPTIDE

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250411 1mg / 5mg Out of stock 30 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260307 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS167114-91-2
  • Purity/Analytical Methods: >99.0%
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167114-91-2 / (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)-2,6-diaminohexanoyl]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: 167114-91-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
167114-91-2
Multi CAS
No
Molecular Formula
C64H116N22O19
Molecular Weight
1497.700000
Exact Mass
1496.878710
SMILES
C[C@@H](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)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C64H116N22O19/c1-31(2)28-43(83-50(92)34(7)75-54(96)38(17-11-13-25-66)78-53(95)37(67)16-10-12-24-65)60(102)80-40(19-15-27-74-64(71)72)56(98)79-39(18-14-26-73-63(69)70)57(99)81-41(20-22-46(68)87)58(100)82-42(21-23-47(88)89)55(97)76-36(9)52(94)86-49(33(5)6)61(103)84-44(30-48(90)91)59(101)77-35(8)51(93)85-45(62(104)105)29-32(3)4/h31-45,49H,10-30,65-67H2,1-9H3,(H2,68,87)(H,75,96)(H,76,97)(H,77,101)(H,78,95)(H,79,98)(H,80,102)(H,81,99)(H,82,100)(H,83,92)(H,84,103)(H,85,93)(H,86,94)(H,88,89)(H,90,91)(H,104,105)(H4,69,70,73)(H4,71,72,74)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1
InChIKey
USSJDGBHUQEJJG-HKDQSZHBSA-N

Computed Properties

Structural Parameters

Heavy atom count
105
Fraction Csp3
0.72
Rotatable bonds
54
H-bond acceptors
21
H-bond donors
23
Molar refractivity
382.73
TPSA
711.05

LogP / Solubility

WLOGP
-7.01
MLOGP
-6.01
XLogP3
-12.4
Consensus LogP
-8.47
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-6.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.06
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)
-16.83

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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