9-iodophenanthrene-3-carboxylic acid

ID: ALA4456824

Chembl Id: CHEMBL4456824

Cas Number: 1333112-78-9

PubChem CID: 56653056

Max Phase: Preclinical

Molecular Formula: C15H9IO2

Molecular Weight: 348.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2cc(I)c3ccccc3c2c1

Standard InChI:  InChI=1S/C15H9IO2/c16-14-8-9-5-6-10(15(17)18)7-13(9)11-3-1-2-4-12(11)14/h1-8H,(H,17,18)

Standard InChI Key:  HOYQQANZLZKQHU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4456824

   9-Iodophenanthrene-3-carboxylic acid

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: 348.14

Molecular Weight (Monoisotopic): 347.9647

AlogP: 4.30

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.98

CX Basic pKa: ┄

CX LogP: 4.54

CX LogD: 1.37

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: -0.04

References

1. Burnell ES, Irvine M, Fang G, Sapkota K, Jane DE, Monaghan DT..  (2018)  Positive and Negative Allosteric Modulators of N-Methyl-d-aspartate (NMDA) Receptors: Structure-Activity Relationships and Mechanisms of Action.,  62  (1): [PMID:29446949] [10.1021/acs.jmedchem.7b01640]

2. Irvine MW, Fang G, Sapkota K, Burnell ES, Volianskis A, Costa BM, Culley G, Collingridge GL, Monaghan DT, Jane DE..  (2019)  Investigation of the structural requirements for N-methyl-D-aspartate receptor positive and negative allosteric modulators based on 2-naphthoic acid.,  164  [PMID:30622023] [10.1016/j.ejmech.2018.12.054]

Source

Source(1):

• Scientific Literature