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CAS 1007392-69-9 ACT 178882 molecular structure lightbox
CAS RN: 1007392-69-9

ACT 178882

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  • Product code: starshine_CAS1007392-69-9
  • Purity/Analytical Methods: >99.0%
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1007392-69-9 / (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide

act-178882 | ACT 178882 | TA1ATU85YC

Standard CAS: 1007392-69-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1007392-69-9
Multi CAS
Yes
Molecular Formula
C33H38Cl3N3O4
Molecular Weight
647.000000
Exact Mass
645.192790
SMILES
CC1=CC(=C(C(=C1)Cl)OCCOC2=NC=C(C=C2)[C@H]3CCNC[C@@H]3C(=O)N(CC4=C(C=CC(=C4)CCOC)Cl)C5CC5)Cl
InChI
InChI=1S/C33H38Cl3N3O4/c1-21-15-29(35)32(30(36)16-21)43-14-13-42-31-8-4-23(18-38-31)26-9-11-37-19-27(26)33(40)39(25-5-6-25)20-24-17-22(10-12-41-2)3-7-28(24)34/h3-4,7-8,15-18,25-27,37H,5-6,9-14,19-20H2,1-2H3/t26-,27+/m1/s1
InChIKey
PGSRKJVMAOWDEC-SXOMAYOGSA-N
Synonyms
act-178882 ACT 178882 TA1ATU85YC MK-1597 3-Piperidinecarboxamide, N-((2-chloro-5-(2-methoxyethyl)phenyl)methyl)-N-cyclopropyl-4-(6-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)-3-pyridinyl)-, (3R,4S)-

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
18
Fraction Csp3
0.45
Rotatable bonds
13
H-bond acceptors
6
H-bond donors
1
Molar refractivity
170.75
TPSA
72.92

LogP / Solubility

WLOGP
6.88
MLOGP
6.11
XLogP3
6.5
Consensus LogP
6.5
Log S (ESOL)
-7.64
Class (ESOL)
Insoluble
Log S (Ali)
-9.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.14
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)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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