(E)-3-((4-bromophenyl)diazenyl)-5-methoxy-1H-indole-2-carboxylic acid

ID: ALA4457868

Chembl Id: CHEMBL4457868

PubChem CID: 155525471

Max Phase: Preclinical

Molecular Formula: C16H12BrN3O3

Molecular Weight: 374.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]c(C(=O)O)c(/N=N/c3ccc(Br)cc3)c2c1

Standard InChI:  InChI=1S/C16H12BrN3O3/c1-23-11-6-7-13-12(8-11)14(15(18-13)16(21)22)20-19-10-4-2-9(17)3-5-10/h2-8,18H,1H3,(H,21,22)/b20-19+

Standard InChI Key:  BJOPUPOIDDQQHW-FMQUCBEESA-N

Alternative Forms

1. Parent:

   

   ALA4457868

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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: 374.19

Molecular Weight (Monoisotopic): 373.0062

AlogP: 5.05

#Rotatable Bonds: 4

Polar Surface Area: 87.04

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.27

CX Basic pKa: ┄

CX LogP: 4.67

CX LogD: 1.68

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -0.62

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