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CAS 2240205-30-3 Methuosis inducer molecular structure lightbox
CAS RN: 2240205-30-3

Methuosis inducer

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  • Product code: starshine_CAS2240205-30-3
  • Purity/Analytical Methods: >99.0%
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2240205-30-3 / N-[4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

Standard CAS: 2240205-30-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2240205-30-3
Multi CAS
No
Molecular Formula
C27H20F3N5O
Molecular Weight
487.500000
Exact Mass
487.161995
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)NC3=CC(=NC4=C3C=CN4)C5=CN=CC=C5
InChI
InChI=1S/C27H20F3N5O/c1-16-7-8-20(33-26(36)17-4-2-6-19(12-17)27(28,29)30)13-22(16)34-24-14-23(18-5-3-10-31-15-18)35-25-21(24)9-11-32-25/h2-15H,1H3,(H,33,36)(H2,32,34,35)
InChIKey
MNEWQRRQMLENPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
27
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
133.18
TPSA
82.7

LogP / Solubility

WLOGP
6.95
MLOGP
6.15
XLogP3
5.5
Consensus LogP
6.2
Log S (ESOL)
-7.46
Class (ESOL)
Insoluble
Log S (Ali)
-8.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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