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

ID: ALA4438917

Chembl Id: CHEMBL4438917

PubChem CID: 155513494

Max Phase: Preclinical

Molecular Formula: C17H15N3O4

Molecular Weight: 325.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/N=N/c2c(C(=O)O)[nH]c3ccc(OC)cc23)cc1

Standard InChI:  InChI=1S/C17H15N3O4/c1-23-11-5-3-10(4-6-11)19-20-15-13-9-12(24-2)7-8-14(13)18-16(15)17(21)22/h3-9,18H,1-2H3,(H,21,22)/b20-19+

Standard InChI Key:  YMRJZEKBUMXRDX-FMQUCBEESA-N

Alternative Forms

1. Parent:

   

   ALA4438917

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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: 325.32

Molecular Weight (Monoisotopic): 325.1063

AlogP: 4.30

#Rotatable Bonds: 5

Polar Surface Area: 96.27

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.27

CX Basic pKa: 0.24

CX LogP: 3.74

CX LogD: 0.75

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -0.45

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