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CAS 151705-84-9 LCMV gp33–41 molecular structure lightbox
CAS RN: 151705-84-9

LCMV gp33–41

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7 package records5 with current stock2 grade groups
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  • Product code: starshine_CAS151705-84-9
  • Purity/Analytical Methods: >99.0%
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151705-84-9 / (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid

Standard CAS: 151705-84-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151705-84-9
Multi CAS
No
Molecular Formula
C48H73N11O13S
Molecular Weight
1044.200000
Exact Mass
1043.511003
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N)O
InChI
InChI=1S/C48H73N11O13S/c1-25(2)38(58-40(63)26(3)52-42(65)32(50)14-10-11-20-49)46(69)57-35(23-30-15-17-31(61)18-16-30)44(67)56-36(24-37(51)62)45(68)55-34(22-29-12-8-7-9-13-29)43(66)53-27(4)41(64)59-39(28(5)60)47(70)54-33(48(71)72)19-21-73-6/h7-9,12-13,15-18,25-28,32-36,38-39,60-61H,10-11,14,19-24,49-50H2,1-6H3,(H2,51,62)(H,52,65)(H,53,66)(H,54,70)(H,55,68)(H,56,67)(H,57,69)(H,58,63)(H,59,64)(H,71,72)/t26-,27-,28+,32-,33-,34-,35-,36-,38-,39-/m0/s1
InChIKey
ZEDLVUSFPGQPJT-PGMHYMLFSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
32
H-bond acceptors
15
H-bond donors
14
Molar refractivity
270.6
TPSA
405.69

LogP / Solubility

WLOGP
-2.7
MLOGP
-2.27
XLogP3
-3
Consensus LogP
-2.66
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.05
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)
-11.01

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
9

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