ID: ALA2228755

Max Phase: Preclinical

Molecular Formula: C19H12F3NO4

Molecular Weight: 375.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC(=O)c1c(F)cccc1F)OCc1ccc(-c2cccc(F)c2)o1

Standard InChI:  InChI=1S/C19H12F3NO4/c20-12-4-1-3-11(9-12)16-8-7-13(27-16)10-26-19(25)23-18(24)17-14(21)5-2-6-15(17)22/h1-9H,10H2,(H,23,24,25)

Standard InChI Key:  COZNTMDZKFRKME-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: 375.30

Molecular Weight (Monoisotopic): 375.0718

AlogP: 4.43

#Rotatable Bonds: 4

Polar Surface Area: 68.54

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.30

CX Basic pKa:

CX LogP: 4.21

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -1.33

References

1. Li Y, Li BJ, Ling Y, Miao HJ, Shi YX, Yang XL..  (2010)  Synthesis and fungicidal activity of aryl carbamic acid-5-aryl-2-furanmethyl ester.,  58  (5): [PMID:20151651] [10.1021/jf9043277]

Source

Source(1):

• Scientific Literature