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CAS 1228105-51-8 DM1-SMCC molecular structure lightbox
CAS RN: 1228105-51-8

DM1-SMCC

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260506 100mg In stock Shanghai Inquiry
Batchno.20250511 10mg In stock Shanghai Inquiry
Batchno.20260519 25mg In stock Shanghai Inquiry
Batchno.20260504 50mg In stock Shanghai Inquiry
Batchno.20260114 5mg In stock Shanghai Inquiry
  • Product code: SSC-026325
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1228105-51-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shenzhen Inquiry

1228105-51-8 / (2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

Standard CAS: 1228105-51-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228105-51-8
Multi CAS
No
Molecular Formula
C51H66ClN5O16S
Molecular Weight
1072.600000
Exact Mass
1071.391380
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)ON7C(=O)CCC7=O)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C51H66ClN5O16S/c1-27-10-9-11-37(69-8)51(67)25-35(70-49(66)53-51)28(2)45-50(4,72-45)38(24-42(61)55(6)33-21-31(20-27)22-34(68-7)44(33)52)71-47(64)29(3)54(5)39(58)18-19-74-36-23-43(62)56(46(36)63)26-30-12-14-32(15-13-30)48(65)73-57-40(59)16-17-41(57)60/h9-11,21-22,28-30,32,35-38,45,67H,12-20,23-26H2,1-8H3,(H,53,66)/b11-9+,27-10+/t28-,29+,30?,32?,35+,36?,37-,38+,45+,50+,51+/m1/s1
InChIKey
IADUWZMNTKHTIN-MLSWMBHTSA-N

Computed Properties

Structural Parameters

Heavy atom count
74
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
13
H-bond acceptors
17
H-bond donors
2
Molar refractivity
265.78
TPSA
257.53

LogP / Solubility

WLOGP
4.18
MLOGP
3.78
XLogP3
2.1
Consensus LogP
3.35
Log S (ESOL)
-8.33
Class (ESOL)
Insoluble
Log S (Ali)
-11.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-6.3

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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