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CAS 1338806-73-7 CFI-400945 molecular structure lightbox
CAS RN: 1338806-73-7

CFI-400945

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  • Product code: starshine_CAS1338806-73-7
  • Purity/Analytical Methods: >99.0%
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1338806-73-7 / (2'S,3R)-2'-[3-[(E)-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

Standard CAS: 1338806-73-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1338806-73-7
Multi CAS
No
Molecular Formula
C33H34N4O3
Molecular Weight
534.600000
Exact Mass
534.263091
SMILES
C[C@@H]1CN(C[C@@H](O1)C)CC2=CC=C(C=C2)/C=C/C3=NNC4=C3C=CC(=C4)[C@@H]5C[C@]56C7=C(C=CC(=C7)OC)NC6=O
InChI
InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/m0/s1
InChIKey
DADASRPKWOGKCU-FVTQAUBDSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
21
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
157.41
TPSA
79.48

LogP / Solubility

WLOGP
5.73
MLOGP
5.08
XLogP3
4.7
Consensus LogP
5.17
Log S (ESOL)
-6.76
Class (ESOL)
Insoluble
Log S (Ali)
-8.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.91

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
9

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