CAS RN: 1626359-62-3
SPDB-DM4
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251003 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1626359-62-3
- Purity/Analytical Methods: >99.0%
1626359-62-3 / (2,5-dioxopyrrolidin-1-yl) 4-[[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16Z,18Z,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]-2-methyl-5-oxopentan-2-yl]disulfanyl]butanoate
Basic Information
CAS
1626359-62-3
Multi CAS
No
Molecular Formula
C46H63ClN4O14S2
Molecular Weight
995.600000
Exact Mass
994.347073
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)CCC(C)(C)SSCCCC(=O)ON5C(=O)CCC5=O)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C46H63ClN4O14S2/c1-26-13-11-14-33(61-10)46(59)25-32(62-43(58)48-46)27(2)41-45(6,64-41)34(24-38(55)50(8)30-22-29(21-26)23-31(60-9)40(30)47)63-42(57)28(3)49(7)35(52)18-19-44(4,5)67-66-20-12-15-39(56)65-51-36(53)16-17-37(51)54/h11,13-14,22-23,27-28,32-34,41,59H,12,15-21,24-25H2,1-10H3,(H,48,58)/b14-11+,26-13+/t27-,28+,32+,33-,34+,41+,45+,46+/m1/s1
InChIKey
LAVNQRWLLQGEIB-BAQPUJNESA-N
Computed Properties
Structural Parameters
Heavy atom count
67
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
15
H-bond acceptors
16
H-bond donors
2
Molar refractivity
250.73
TPSA
220.15
LogP / Solubility
WLOGP
5.84
MLOGP
5.24
XLogP3
2.9
Consensus LogP
4.66
Log S (ESOL)
-8.77
Class (ESOL)
Insoluble
Log S (Ali)
-11.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.78
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)
-4.65
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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