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CAS 168482-23-3 SHU-9119 molecular structure lightbox
CAS RN: 168482-23-3

SHU-9119

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251116 1mg / 5mg Out of stock 5-7 business days Inquiry
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Batchno.20260104 10mg In stock Shanghai Inquiry
Batchno.20260315 25mg Out of stock Inquiry
Batchno.20260327 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS168482-23-3
  • Purity/Analytical Methods: >99.0%
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168482-23-3 / (2S)-2-acetamido-N-[(3S,6S,13E)-14-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propanoyl]amino]-3-(4H-imidazol-4-ylmethyl)-2,5,8,15-tetraoxo-1,4,9-triazacyclopentadec-13-en-6-yl]hexanamide

Standard CAS: 168482-23-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168482-23-3
Multi CAS
No
Molecular Formula
C54H71N15O9
Molecular Weight
1074.200000
Exact Mass
1073.555919
SMILES
CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCC/C=C(\C(=O)NC(=O)[C@@H](NC1=O)CC2C=NC=N2)/NC(=O)[C@H](CC3CNC4=CC=CC=C34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)N)NC(=O)C
InChI
InChI=1S/C54H71N15O9/c1-3-4-15-40(63-31(2)70)48(73)68-45-27-46(71)59-21-10-9-17-41(50(75)69-53(78)44(67-52(45)77)26-36-29-58-30-62-36)65-51(76)43(25-35-28-61-39-16-8-7-14-37(35)39)66-49(74)42(18-11-22-60-54(56)57)64-47(72)38(55)24-32-19-20-33-12-5-6-13-34(33)23-32/h5-8,12-14,16-17,19-20,23,29-30,35-36,38,40,42-45,61H,3-4,9-11,15,18,21-22,24-28,55H2,1-2H3,(H,59,71)(H,63,70)(H,64,72)(H,65,76)(H,66,74)(H,67,77)(H,68,73)(H4,56,57,60)(H,69,75,78)/b41-17+/t35?,36?,38-,40+,42+,43+,44+,45+/m1/s1
InChIKey
ORTUTLYEGOSCRP-ATNXLWBUSA-N

Computed Properties

Structural Parameters

Heavy atom count
78
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
22
H-bond acceptors
14
H-bond donors
12
Molar refractivity
294.31
TPSA
377.04

LogP / Solubility

WLOGP
-0.19
MLOGP
-0.06
XLogP3
0.6
Consensus LogP
0.12
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.13
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)
-9.41

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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