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CAS 124454-83-7 Nucleoprotein 118-126 molecular structure lightbox
CAS RN: 124454-83-7

Nucleoprotein 118-126

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260428 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS124454-83-7
  • Purity/Analytical Methods: >99.0%
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124454-83-7 / (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid

Standard CAS: 124454-83-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124454-83-7
Multi CAS
No
Molecular Formula
C43H69N13O13S
Molecular Weight
1008.200000
Exact Mass
1007.485850
SMILES
C[C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C43H69N13O13S/c1-22(2)34(40(66)53-29(19-24-9-11-25(58)12-10-24)38(64)52-28(42(68)69)15-18-70-4)55-33(60)20-49-36(62)30(21-57)54-35(61)23(3)50-37(63)27(13-14-32(45)59)51-39(65)31-8-6-17-56(31)41(67)26(44)7-5-16-48-43(46)47/h9-12,22-23,26-31,34,57-58H,5-8,13-21,44H2,1-4H3,(H2,45,59)(H,49,62)(H,50,63)(H,51,65)(H,52,64)(H,53,66)(H,54,61)(H,55,60)(H,68,69)(H4,46,47,48)/t23-,26-,27-,28-,29-,30-,31-,34-/m0/s1
InChIKey
JTKGELSXBXWEKZ-NNYISDFCSA-N

Computed Properties

Structural Parameters

Heavy atom count
70
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
30
H-bond acceptors
15
H-bond donors
14
Molar refractivity
255.69
TPSA
435.28

LogP / Solubility

WLOGP
-4.9
MLOGP
-4.21
XLogP3
-5.7
Consensus LogP
-4.94
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble

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)
-12.35

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
8

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