ID: ALA2049175

Max Phase: Preclinical

Molecular Formula: C17H9ClFNO4

Molecular Weight: 345.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C1=C(Nc2ccc(Cl)cc2F)C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C17H9ClFNO4/c18-8-5-6-12(11(19)7-8)20-14-13(17(23)24)15(21)9-3-1-2-4-10(9)16(14)22/h1-7,20H,(H,23,24)

Standard InChI Key:  WLPIKBMUOZLWFV-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: 345.71

Molecular Weight (Monoisotopic): 345.0204

AlogP: 3.31

#Rotatable Bonds: 3

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.79

CX Basic pKa:

CX LogP: 2.74

CX LogD: 0.18

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -0.81

References

1. Wellington KW, Kolesnikova NI..  (2012)  A laccase-catalysed one-pot synthesis of aminonaphthoquinones and their anticancer activity.,  20  (14): [PMID:22682920] [10.1016/j.bmc.2012.05.028]

Source

Source(1):

• Scientific Literature