CAS RN: 1599432-18-4
Ibrutinib-biotin
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1599432-18-4
- Purity/Analytical Methods: >99.0%
1599432-18-4 / N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide
Basic Information
CAS
1599432-18-4
Multi CAS
No
Molecular Formula
C56H80N12O9S
Molecular Weight
1097.400000
Exact Mass
1096.589193
SMILES
CN(CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C/C=C/C(=O)N3CCC[C@H](C3)N4C5=NC=NC(=C5C(=N4)C6=CC=C(C=C6)OC7=CC=CC=C7)N
InChI
InChI=1S/C56H80N12O9S/c1-66(30-11-21-50(72)67-31-10-14-42(38-67)68-55-51(54(57)61-40-62-55)52(65-68)41-22-24-44(25-23-41)77-43-15-3-2-4-16-43)29-8-7-26-58-48(70)19-9-20-49(71)60-28-13-33-75-35-37-76-36-34-74-32-12-27-59-47(69)18-6-5-17-46-53-45(39-78-46)63-56(73)64-53/h2-4,11,15-16,21-25,40,42,45-46,53H,5-10,12-14,17-20,26-39H2,1H3,(H,58,70)(H,59,69)(H,60,71)(H2,57,61,62)(H2,63,64,73)/b21-11+/t42-,45+,46+,53+/m1/s1
InChIKey
MZBZKVGVMZPBPH-AQXPWDSUSA-N
Computed Properties
Structural Parameters
Heavy atom count
78
Aromatic heavy atom count
21
Fraction Csp3
0.57
Rotatable bonds
35
H-bond acceptors
16
H-bond donors
6
Molar refractivity
300.94
TPSA
258.52
LogP / Solubility
WLOGP
5.37
MLOGP
4.84
XLogP3
3
Consensus LogP
4.4
Log S (ESOL)
-7.92
Class (ESOL)
Insoluble
Log S (Ali)
-12.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.45
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.6
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
8
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