ID: ALA2049174

Max Phase: Preclinical

Molecular Formula: C17H10FNO4

Molecular Weight: 311.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C1=C(Nc2ccccc2F)C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C17H10FNO4/c18-11-7-3-4-8-12(11)19-14-13(17(22)23)15(20)9-5-1-2-6-10(9)16(14)21/h1-8,19H,(H,22,23)

Standard InChI Key:  WWKKHEROZWPBSZ-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: 311.27

Molecular Weight (Monoisotopic): 311.0594

AlogP: 2.66

#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: 4.90

CX Basic pKa:

CX LogP: 2.14

CX LogD: -0.33

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -0.54

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