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CAS 1449685-96-4 DDR1-IN-1 molecular structure lightbox
CAS RN: 1449685-96-4

DDR1-IN-1

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  • Product code: starshine_CAS1449685-96-4
  • Purity/Analytical Methods: >99.0%
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1449685-96-4 / 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

Standard CAS: 1449685-96-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1449685-96-4
Multi CAS
No
Molecular Formula
C30H31F3N4O3
Molecular Weight
552.600000
Exact Mass
552.234825
SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)C)OC4=CC5=C(C=C4)NC(=O)C5)C(F)(F)F
InChI
InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)
InChIKey
AOZPVMOOEJAZGK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
146.82
TPSA
73.91

LogP / Solubility

WLOGP
5.69
MLOGP
5.05
XLogP3
4.4
Consensus LogP
5.05
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-8.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.82
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)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, and P501

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