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CAS 1281816-04-3 Lys-SMCC-DM1 molecular structure lightbox
CAS RN: 1281816-04-3

Lys-SMCC-DM1

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2 package records0 with current stock2 grade groups
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Batchno.20251209 1mg / 5mg Out of stock 5-7 business days Inquiry
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Batchno.20260308 1mg Out of stock Inquiry
  • Product code: starshine_CAS1281816-04-3
  • Purity/Analytical Methods: >99.0%
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1281816-04-3 / (2S)-2-amino-6-[[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]cyclohexanecarbonyl]amino]hexanoic acid

Standard CAS: 1281816-04-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1281816-04-3
Multi CAS
No
Molecular Formula
C53H75ClN6O15S
Molecular Weight
1103.700000
Exact Mass
1102.469965
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)NCCCC[C@@H](C(=O)O)N)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C53H75ClN6O15S/c1-29-12-11-14-40(72-8)53(70)27-38(73-51(69)57-53)30(2)46-52(4,75-46)41(26-43(62)59(6)36-23-33(22-29)24-37(71-7)45(36)54)74-50(68)31(3)58(5)42(61)19-21-76-39-25-44(63)60(48(39)65)28-32-15-17-34(18-16-32)47(64)56-20-10-9-13-35(55)49(66)67/h11-12,14,23-24,30-32,34-35,38-41,46,70H,9-10,13,15-22,25-28,55H2,1-8H3,(H,56,64)(H,57,69)(H,66,67)/b14-11+,29-12+/t30-,31+,32?,34?,35+,38+,39?,40-,41+,46+,52+,53+/m1/s1
InChIKey
UBRZDBDIKWWPEN-YCPOLOASSA-N

Computed Properties

Structural Parameters

Heavy atom count
76
Aromatic heavy atom count
6
Fraction Csp3
0.66
Rotatable bonds
18
H-bond acceptors
16
H-bond donors
5
Molar refractivity
281.07
TPSA
286.27

LogP / Solubility

WLOGP
4.27
MLOGP
3.87
XLogP3
-0.2
Consensus LogP
2.65
Log S (ESOL)
-8.24
Class (ESOL)
Insoluble
Log S (Ali)
-11.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.54
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
Yes
Log Kp (skin permeation)
-6.42

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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