CAS RN: 1883727-34-1
AMG176
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS1883727-34-1
- Purity/Analytical Methods: >99.0%
1883727-34-1 / (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13lambda6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
Basic Information
CAS
1883727-34-1
Multi CAS
No
Molecular Formula
C33H41ClN2O5S
Molecular Weight
613.200000
Exact Mass
612.242471
SMILES
C[C@H]1C/C=C/[C@@H]([C@@H]2CC[C@H]2CN3C[C@@]4(CCCC5=C4C=CC(=C5)Cl)COC6=C3C=C(C=C6)C(=O)NS(=O)(=O)[C@@H]1C)OC
InChI
InChI=1S/C33H41ClN2O5S/c1-21-6-4-8-30(40-3)27-12-9-25(27)18-36-19-33(15-5-7-23-16-26(34)11-13-28(23)33)20-41-31-14-10-24(17-29(31)36)32(37)35-42(38,39)22(21)2/h4,8,10-11,13-14,16-17,21-22,25,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,25-,27+,30-,33-/m0/s1
InChIKey
JQNINBDKGLWYMU-GEAQBIRJSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
166
TPSA
84.94
LogP / Solubility
WLOGP
5.9
MLOGP
5.24
XLogP3
6.8
Consensus LogP
5.98
Log S (ESOL)
-7.5
Class (ESOL)
Insoluble
Log S (Ali)
-8.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.66
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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