1-(2-azido-10-{2-[(4-ethynylbenzene-sulfonyl)carbamoyl]ethyl}-10H-spiro[acridine-9,1'-cyclohexane]-7-yl)triaza-1,2-dien-2-ium

ID: ALA4468794

Chembl Id: CHEMBL4468794

PubChem CID: 118697854

Max Phase: Preclinical

Molecular Formula: C29H26N8O3S

Molecular Weight: 566.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#Cc1ccc(S(=O)(=O)NC(=O)CCN2c3ccc(N=[N+]=[N-])cc3C3(CCCCC3)c3cc(N=[N+]=[N-])ccc32)cc1

Standard InChI:  InChI=1S/C29H26N8O3S/c1-2-20-6-10-23(11-7-20)41(39,40)34-28(38)14-17-37-26-12-8-21(32-35-30)18-24(26)29(15-4-3-5-16-29)25-19-22(33-36-31)9-13-27(25)37/h1,6-13,18-19H,3-5,14-17H2,(H,34,38)

Standard InChI Key:  RGBPDNLDRSOUMM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4468794

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 566.65

Molecular Weight (Monoisotopic): 566.1849

AlogP: 7.15

#Rotatable Bonds: 7

Polar Surface Area: 164.00

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.23

CX Basic pKa: ┄

CX LogP: 6.71

CX LogD: 5.54

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.14

Np Likeness Score: -0.69

References

1.  (2018)  Modulation of K2P channels, 

2.  (2016)  Modulation of k2p channels, 

Source

Source(1):

• Patent Bioactivity Data