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CAS 158475-79-7 Nucleoprotein 396-404 molecular structure lightbox
CAS RN: 158475-79-7

Nucleoprotein 396-404

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250527 1mg / 5mg Out of stock 15 business days Inquiry
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Batchno.20250808 10mg In stock Shanghai Inquiry
Batchno.20251217 25mg In stock Shanghai Inquiry
Batchno.20260208 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS158475-79-7
  • Purity/Analytical Methods: >99.0%
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158475-79-7 / (2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

Standard CAS: 158475-79-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158475-79-7
Multi CAS
No
Molecular Formula
C50H71N13O14
Molecular Weight
1078.200000
Exact Mass
1077.524344
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C50H71N13O14/c1-3-27(2)42(50(76)77)62-47(73)34(24-29-13-8-5-9-14-29)60-45(71)31(16-19-37(52)64)57-41(68)26-56-44(70)35(25-40(55)67)61-46(72)32(17-20-38(53)65)58-48(74)36-15-10-22-63(36)49(75)33(18-21-39(54)66)59-43(69)30(51)23-28-11-6-4-7-12-28/h4-9,11-14,27,30-36,42H,3,10,15-26,51H2,1-2H3,(H2,52,64)(H2,53,65)(H2,54,66)(H2,55,67)(H,56,70)(H,57,68)(H,58,74)(H,59,69)(H,60,71)(H,61,72)(H,62,73)(H,76,77)/t27-,30-,31-,32-,33-,34-,35-,36-,42-/m0/s1
InChIKey
LXMKAPMSYYEFSM-FQQQFTRISA-N

Computed Properties

Structural Parameters

Heavy atom count
77
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
33
H-bond acceptors
14
H-bond donors
13
Molar refractivity
273.78
TPSA
459.69

LogP / Solubility

WLOGP
-4.38
MLOGP
-3.75
XLogP3
-6
Consensus LogP
-4.71
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.99
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)
-12.41

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

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