ID: ALA4176269

Max Phase: Preclinical

Molecular Formula: C18H16N2O3

Molecular Weight: 308.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cc2ccccc2n1-c1cccc(CCC(=O)O)c1

Standard InChI:  InChI=1S/C18H16N2O3/c19-18(23)16-11-13-5-1-2-7-15(13)20(16)14-6-3-4-12(10-14)8-9-17(21)22/h1-7,10-11H,8-9H2,(H2,19,23)(H,21,22)

Standard InChI Key:  JEBUDZMDMOLZAE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 308.34

Molecular Weight (Monoisotopic): 308.1161

AlogP: 2.75

#Rotatable Bonds: 5

Polar Surface Area: 85.32

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.29

CX Basic pKa:

CX LogP: 2.81

CX LogD: -0.16

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -0.70

References

1. Knerr L, Giordanetto F, Nordberg P, Pettersen D, Selmi N, Beisel HG, de la Motte H, Olsson T, Perkins TDJ, Herslöf M, Månsson Å, Dahlström M, Starke I, Broddefalk J, Saarinen G, Klingegård F, Hurt-Camejo E, Rosengren B, Brengdahl J, Jansen F, Rohman M, Sandmark J, Hallberg K, Åkerud T, Roth RG, Ahlqvist M..  (2018)  Discovery of a Series of Indole-2 Carboxamides as Selective Secreted Phospholipase A2 Type X (sPLA2-X) Inhibitors.,  9  (7): [PMID:30034585] [10.1021/acsmedchemlett.7b00505]

Source

Source(1):

• Scientific Literature