(E)-5-chloro-3-(p-tolyldiazenyl)-1H-indole-2-carboxylic acid

ID: ALA4540904

Chembl Id: CHEMBL4540904

PubChem CID: 155550404

Max Phase: Preclinical

Molecular Formula: C16H12ClN3O2

Molecular Weight: 313.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(/N=N/c2c(C(=O)O)[nH]c3ccc(Cl)cc23)cc1

Standard InChI:  InChI=1S/C16H12ClN3O2/c1-9-2-5-11(6-3-9)19-20-14-12-8-10(17)4-7-13(12)18-15(14)16(21)22/h2-8,18H,1H3,(H,21,22)/b20-19+

Standard InChI Key:  JTSVYROTPUPKBI-FMQUCBEESA-N

Alternative Forms

1. Parent:

   

   ALA4540904

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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: 313.74

Molecular Weight (Monoisotopic): 313.0618

AlogP: 5.24

#Rotatable Bonds: 3

Polar Surface Area: 77.81

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.25

CX Basic pKa: 0.13

CX LogP: 5.17

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: -0.93

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