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CAS 1226917-67-4 SB 277011A dihydrochloride molecular structure lightbox
CAS RN: 1226917-67-4

SB 277011A dihydrochloride

  • Product code: SSC-025825
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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 1226917-67-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1226917-67-4 / N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide;dihydrochloride

Standard CAS: 1226917-67-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1226917-67-4
Multi CAS
No
Molecular Formula
C28H32Cl2N4O
Molecular Weight
511.500000
Exact Mass
510.195317
SMILES
C1CC(CCC1CCN2CCC3=C(C2)C=CC(=C3)C#N)NC(=O)C4=CC=NC5=CC=CC=C45.Cl.Cl
InChI
InChI=1S/C28H30N4O.2ClH/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27;;/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33);2*1H
InChIKey
HEZIOTGUXSPDAK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.39
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
144.21
TPSA
69.02

LogP / Solubility

WLOGP
5.69
MLOGP
5.04
XLogP3
5.69
Consensus LogP
5.47
Log S (ESOL)
-6.6
Class (ESOL)
Insoluble
Log S (Ali)
-7.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
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)
-1.8

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
3.5

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