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CAS 839730-93-7 MCA-GLY-LYS-PRO-ILE-LEU-PHE-PHE-ARG-LEU-LYS(DNP)-D-ARG-NH2 molecular structure lightbox
CAS RN: 839730-93-7

MCA-GLY-LYS-PRO-ILE-LEU-PHE-PHE-ARG-LEU-LYS(DNP)-D-ARG-NH2

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  • Product code: starshine_CAS839730-93-7
  • Purity/Analytical Methods: >99.0%
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839730-93-7 / (2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide

Standard CAS: 839730-93-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
839730-93-7
Multi CAS
Yes
Molecular Formula
C85H122N22O19
Molecular Weight
1756.000000
Exact Mass
1754.925660
InChI
InChI=1S/C85H122N22O19/c1-8-51(6)73(104-81(118)67-30-21-39-105(67)83(120)62(27-15-17-35-86)96-71(109)48-95-70(108)44-54-45-72(110)126-69-47-56(125-7)32-33-57(54)69)82(119)103-64(41-50(4)5)78(115)101-66(43-53-24-13-10-14-25-53)80(117)102-65(42-52-22-11-9-12-23-52)79(116)99-61(29-20-38-94-85(90)91)76(113)100-63(40-49(2)3)77(114)98-60(75(112)97-59(74(87)111)28-19-37-93-84(88)89)26-16-18-36-92-58-34-31-55(106(121)122)46-68(58)107(123)124/h9-14,22-25,31-34,45-47,49-51,59-67,73,92H,8,15-21,26-30,35-44,48,86H2,1-7H3,(H2,87,111)(H,95,108)(H,96,109)(H,97,112)(H,98,114)(H,99,116)(H,100,113)(H,101,115)(H,102,117)(H,103,119)(H,104,118)(H4,88,89,93)(H4,90,91,94)/t51-,59+,60-,61-,62-,63-,64-,65-,66-,67-,73-/m0/s1
InChIKey
RABBIMDUAQIKTD-JBIAUFKZSA-N

Computed Properties

Structural Parameters

Heavy atom count
126
Aromatic heavy atom count
28
Fraction Csp3
0.52
Rotatable bonds
54
H-bond acceptors
23
H-bond donors
19
Molar refractivity
469.01
TPSA
641.97

LogP / Solubility

WLOGP
1.68
MLOGP
1.66
XLogP3
5.2
Consensus LogP
2.85
Log S (ESOL)
-8.38
Class (ESOL)
Insoluble
Log S (Ali)
-15.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.95
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-12.24

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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