Ethyl (E)-5-chloro-3-((4-methoxyphenyl)diazenyl)-1H-indole-2-carboxylate

ID: ALA4469666

Chembl Id: CHEMBL4469666

PubChem CID: 155533685

Max Phase: Preclinical

Molecular Formula: C18H16ClN3O3

Molecular Weight: 357.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1[nH]c2ccc(Cl)cc2c1/N=N/c1ccc(OC)cc1

Standard InChI:  InChI=1S/C18H16ClN3O3/c1-3-25-18(23)17-16(14-10-11(19)4-9-15(14)20-17)22-21-12-5-7-13(24-2)8-6-12/h4-10,20H,3H2,1-2H3/b22-21+

Standard InChI Key:  ILXTUEXYSOOQDD-QURGRASLSA-N

Alternative Forms

1. Parent:

   

   ALA4469666

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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: 357.80

Molecular Weight (Monoisotopic): 357.0880

AlogP: 5.42

#Rotatable Bonds: 5

Polar Surface Area: 76.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.88

CX Basic pKa: 0.22

CX LogP: 5.20

CX LogD: 5.19

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: -0.96

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