Ethyl (E)-3-((4-methoxyphenyl)diazenyl)-1H-indole-2-carboxylate

ID: ALA4451960

Chembl Id: CHEMBL4451960

PubChem CID: 155521579

Max Phase: Preclinical

Molecular Formula: C18H17N3O3

Molecular Weight: 323.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1[nH]c2ccccc2c1/N=N/c1ccc(OC)cc1

Standard InChI:  InChI=1S/C18H17N3O3/c1-3-24-18(22)17-16(14-6-4-5-7-15(14)19-17)21-20-12-8-10-13(23-2)11-9-12/h4-11,19H,3H2,1-2H3/b21-20+

Standard InChI Key:  WPHSNQHTARQWRT-QZQOTICOSA-N

Alternative Forms

1. Parent:

   

   ALA4451960

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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: 323.35

Molecular Weight (Monoisotopic): 323.1270

AlogP: 4.77

#Rotatable Bonds: 5

Polar Surface Area: 76.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.00

CX Basic pKa: 0.26

CX LogP: 4.60

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -0.69

References

1. Iorio MT, Rehman S, Bampali K, Stoeger B, Schnürch M, Ernst M, Mihovilovic MD..  (2019)  Variations on a scaffold - Novel GABA_A receptor modulators.,  180  [PMID:31325782] [10.1016/j.ejmech.2019.07.008]

Source

Source(1):

• Scientific Literature