ID: ALA2272369

Max Phase: Preclinical

Molecular Formula: C20H14N2O2S

Molecular Weight: 346.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(C(=S)NN=C2c3ccccc3-c3ccccc32)c(O)c1

Standard InChI:  InChI=1S/C20H14N2O2S/c23-12-9-10-17(18(24)11-12)20(25)22-21-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-11,23-24H,(H,22,25)

Standard InChI Key:  IMDJWQSLQDUQAM-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: 346.41

Molecular Weight (Monoisotopic): 346.0776

AlogP: 3.80

#Rotatable Bonds: 2

Polar Surface Area: 64.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.40

CX Basic pKa: 1.89

CX LogP: 5.32

CX LogD: 5.28

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.38

Np Likeness Score: -0.38

References

1. Legocki J, Matysiak J, Niewiadomy A, Kostecka M..  (2003)  Synthesis and fungistatic activity of new groups of 2,4-dihydroxythiobenzoyl derivatives against phytopathogenic fungi.,  51  (2): [PMID:12517096] [10.1021/jf0206769]

Source

Source(1):

• Scientific Literature