ID: ALA2228706

Max Phase: Preclinical

Molecular Formula: C20H22N3O5PS

Molecular Weight: 447.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=S)(OCC)O/C(COc1ccccc1)=N\N=C1/C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C20H22N3O5PS/c1-3-26-29(30,27-4-2)28-18(14-25-15-10-6-5-7-11-15)22-23-19-16-12-8-9-13-17(16)21-20(19)24/h5-13H,3-4,14H2,1-2H3,(H,21,23,24)/b22-18-

Standard InChI Key:  UKFDXSFLVOIBHI-PYCFMQQDSA-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: 447.45

Molecular Weight (Monoisotopic): 447.1018

AlogP: 4.13

#Rotatable Bonds: 9

Polar Surface Area: 90.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.85

CX Basic pKa:

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.27

Np Likeness Score: -0.48

References

1. Pandey VK, Dwivedi A, Pandey OP, Sengupta SK..  (2008)  Organophosphorus derivatives containing isatin-3-hydrazones as chemotherapeutants against fungal pathogens of sugarcane.,  56  (22): [PMID:18954075] [10.1021/jf801975z]

Source

Source(1):

• Scientific Literature