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CAS 121822-23-9 hirugen molecular structure lightbox
CAS RN: 121822-23-9

hirugen

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  • Product code: starshine_CAS121822-23-9
  • Purity/Analytical Methods: >99.0%
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121822-23-9 / (4S)-5-[[(2S)-1-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(2S)-4-methyl-1-oxo-1-sulfooxypentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

Standard CAS: 121822-23-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121822-23-9
Multi CAS
No
Molecular Formula
C65H91N13O28S
Molecular Weight
1534.600000
Exact Mass
1533.581720
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC(C)C)C(=O)OS(=O)(=O)O)C(=O)[C@H](CC2=CC=C(C=C2)O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)N
InChI
InChI=1S/C65H91N13O28S/c1-5-33(4)54(76-58(95)41(19-23-51(86)87)71-56(93)39(17-21-49(82)83)72-59(96)43(28-34-10-7-6-8-11-34)75-60(97)44(30-53(90)91)70-48(81)31-69-55(92)37(66)29-47(68)80)64(101)77-25-9-12-45(77)61(98)73-40(18-22-50(84)85)57(94)74-42(20-24-52(88)89)63(100)78(46(26-32(2)3)65(102)106-107(103,104)105)62(99)38(67)27-35-13-15-36(79)16-14-35/h6-8,10-11,13-16,32-33,37-46,54,79H,5,9,12,17-31,66-67H2,1-4H3,(H2,68,80)(H,69,92)(H,70,81)(H,71,93)(H,72,96)(H,73,98)(H,74,94)(H,75,97)(H,76,95)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,103,104,105)/t33-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,54-/m0/s1
InChIKey
MGVRBUNKWISLAM-DQWUKECYSA-N

Computed Properties

Structural Parameters

Heavy atom count
107
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
46
H-bond acceptors
24
H-bond donors
18
Molar refractivity
364.9
TPSA
673.02

LogP / Solubility

WLOGP
-4.7
MLOGP
-3.97
XLogP3
-8
Consensus LogP
-5.56
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-8.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.26
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)
-15.41

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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