ID: ALA2228751

Max Phase: Preclinical

Molecular Formula: C19H13Cl2NO4

Molecular Weight: 390.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC(=O)c1ccccc1Cl)OCc1ccc(-c2ccc(Cl)cc2)o1

Standard InChI:  InChI=1S/C19H13Cl2NO4/c20-13-7-5-12(6-8-13)17-10-9-14(26-17)11-25-19(24)22-18(23)15-3-1-2-4-16(15)21/h1-10H,11H2,(H,22,23,24)

Standard InChI Key:  JHQRKEUHTQDVSC-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: 390.22

Molecular Weight (Monoisotopic): 389.0222

AlogP: 5.32

#Rotatable Bonds: 4

Polar Surface Area: 68.54

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.19

CX Basic pKa:

CX LogP: 4.99

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: -1.30

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