ID: ALA2228703

Max Phase: Preclinical

Molecular Formula: C20H22N3O6P

Molecular Weight: 431.39

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H22N3O6P/c1-3-27-30(25,28-4-2)29-18(14-26-15-10-6-5-7-11-15)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:  RRLNLQHYOXAZQW-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: 431.39

Molecular Weight (Monoisotopic): 431.1246

AlogP: 4.02

#Rotatable Bonds: 9

Polar Surface Area: 107.81

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.85

CX Basic pKa:

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -0.44

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