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CAS 184162-64-9 SR 142948 molecular structure lightbox
CAS RN: 184162-64-9

SR 142948

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  • Product code: starshine_CAS184162-64-9
  • Purity/Analytical Methods: >99.0%
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184162-64-9 / 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

Standard CAS: 184162-64-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
184162-64-9
Multi CAS
No
Molecular Formula
C39H51N5O6
Molecular Weight
685.900000
Exact Mass
685.383934
SMILES
CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)C)N2C(=CC(=N2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)C6=C(C=CC=C6OC)OC
InChI
InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
InChIKey
LWULHXVBLMWCHO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
17
Fraction Csp3
0.54
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
2
Molar refractivity
191.2
TPSA
126.23

LogP / Solubility

WLOGP
5.71
MLOGP
5.09
XLogP3
3.6
Consensus LogP
4.8
Log S (ESOL)
-7.09
Class (ESOL)
Insoluble
Log S (Ali)
-9.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.42
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)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
10

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