CAS RN: 1626359-59-8
sulfo-SPDB-DM4
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1626359-59-8
- Purity/Analytical Methods: >99.0%
1626359-59-8 / 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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid
Basic Information
CAS
1626359-59-8
Multi CAS
No
Molecular Formula
C46H63ClN4O17S3
Molecular Weight
1075.700000
Exact Mass
1074.303888
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)SSCCC(C(=O)ON5C(=O)CCC5=O)S(=O)(=O)O)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C46H63ClN4O17S3/c1-25-12-11-13-33(64-10)46(59)24-31(65-43(58)48-46)26(2)40-45(6,67-40)34(23-38(55)50(8)29-21-28(20-25)22-30(63-9)39(29)47)66-41(56)27(3)49(7)35(52)16-18-44(4,5)70-69-19-17-32(71(60,61)62)42(57)68-51-36(53)14-15-37(51)54/h11-13,21-22,26-27,31-34,40,59H,14-20,23-24H2,1-10H3,(H,48,58)(H,60,61,62)/b13-11-,25-12-/t26-,27+,31+,32?,33-,34+,40+,45+,46+/m1/s1
InChIKey
ACJLJPQSHWOFQD-KRXLDPNFSA-N
Computed Properties
Structural Parameters
Heavy atom count
71
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
16
H-bond acceptors
18
H-bond donors
3
Molar refractivity
261.45
TPSA
274.52
LogP / Solubility
WLOGP
4.71
MLOGP
4.25
XLogP3
1.9
Consensus LogP
3.62
Log S (ESOL)
-8.48
Class (ESOL)
Insoluble
Log S (Ali)
-11.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.48
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)
-5.94
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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