ID: ALA4088576

Max Phase: Preclinical

Molecular Formula: C19H15NO4

Molecular Weight: 321.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COc1cccc2ccccc12)Nc1cccc(C(=O)O)c1

Standard InChI:  InChI=1S/C19H15NO4/c21-18(20-15-8-3-7-14(11-15)19(22)23)12-24-17-10-4-6-13-5-1-2-9-16(13)17/h1-11H,12H2,(H,20,21)(H,22,23)

Standard InChI Key:  VXBUKKVXBVIXMH-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: 321.33

Molecular Weight (Monoisotopic): 321.1001

AlogP: 3.56

#Rotatable Bonds: 5

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.92

CX Basic pKa:

CX LogP: 3.37

CX LogD: 0.17

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.22

References

1. Geldenhuys WJ, Bergeron SA, Mullins JE, Aljammal R, Gaasch BL, Chen WC, Yun J, Hazlehurst LA..  (2017)  High-content screen using zebrafish (Danio rerio) embryos identifies a novel kinase activator and inhibitor.,  27  (9): [PMID:28320616] [10.1016/j.bmcl.2017.02.068]

Source

Source(1):

• Scientific Literature