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CAS 206350-79-0 L-R4W2 molecular structure lightbox
CAS RN: 206350-79-0

L-R4W2

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250926 1mg / 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS206350-79-0
  • Purity/Analytical Methods: >99.0%
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206350-79-0 / (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide

Standard CAS: 206350-79-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206350-79-0
Multi CAS
No
Molecular Formula
C46H71N21O6
Molecular Weight
1014.200000
Exact Mass
1013.589619
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C46H71N21O6/c47-29(11-5-17-57-43(49)50)38(69)63-32(14-6-18-58-44(51)52)39(70)64-33(15-7-19-59-45(53)54)40(71)65-34(16-8-20-60-46(55)56)41(72)67-36(22-26-24-62-31-13-4-2-10-28(26)31)42(73)66-35(37(48)68)21-25-23-61-30-12-3-1-9-27(25)30/h1-4,9-10,12-13,23-24,29,32-36,61-62H,5-8,11,14-22,47H2,(H2,48,68)(H,63,69)(H,64,70)(H,65,71)(H,66,73)(H,67,72)(H4,49,50,57)(H4,51,52,58)(H4,53,54,59)(H4,55,56,60)/t29-,32-,33-,34-,35-,36-/m0/s1
InChIKey
MGQHBRDQUJRCLN-UJARKJSPSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Aromatic heavy atom count
18
Fraction Csp3
0.43
Rotatable bonds
31
H-bond acceptors
11
H-bond donors
17
Molar refractivity
280.47
TPSA
503.79

LogP / Solubility

WLOGP
-4.11
MLOGP
-3.52
XLogP3
-4.4
Consensus LogP
-4.01
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.56
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)
-11.83

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
7.5

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