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CAS 1049747-87-6 SB 242084 (hydrochloride) molecular structure lightbox
CAS RN: 1049747-87-6

SB 242084 (hydrochloride)

  • Product code: SSC-006736
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1049747-87-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1049747-87-6 / 6-chloro-5-methyl-N-[6-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl]-2,3-dihydroindole-1-carboxamide;dihydrochloride

DTXSID70394600 | 6-Chloro-5-methyl-N-(6-((2-methyl-3-pyridinyl)oxy)-3-pyridinyl)-2,3-dihydro-1H-indole-1-carboxamide dihydrochloride | 6-Chloro-5-methyl-N-{6-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl}-2,3-dihydro-1H-indole-1-carboxamide dihydrochloride

Standard CAS: 1049747-87-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1049747-87-6
Multi CAS
Yes
Molecular Formula
C21H21Cl3N4O2
Molecular Weight
467.800000
Exact Mass
466.073009
SMILES
CC1=CC2=C(C=C1Cl)N(CC2)C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C.Cl.Cl
InChI
InChI=1S/C21H19ClN4O2.2ClH/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2;;/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27);2*1H
InChIKey
GCMNSEILNIPNSX-UHFFFAOYSA-N
Synonyms
DTXSID70394600 6-Chloro-5-methyl-N-(6-((2-methyl-3-pyridinyl)oxy)-3-pyridinyl)-2,3-dihydro-1H-indole-1-carboxamide dihydrochloride 6-Chloro-5-methyl-N-{6-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl}-2,3-dihydro-1H-indole-1-carboxamide dihydrochloride RefChem:1073882 DTXCID601475553

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
124.04
TPSA
67.35

LogP / Solubility

WLOGP
5.98
MLOGP
5.29
XLogP3
5.98
Consensus LogP
5.75
Log S (ESOL)
-6.75
Class (ESOL)
Insoluble
Log S (Ali)
-7.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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