ID: ALA2228708

Max Phase: Preclinical

Molecular Formula: C20H21N4O7PS

Molecular Weight: 492.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=S)(OCC)O/C(COc1ccc([N+](=O)[O-])cc1)=N\N=C1/C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C20H21N4O7PS/c1-3-29-32(33,30-4-2)31-18(13-28-15-11-9-14(10-12-15)24(26)27)22-23-19-16-7-5-6-8-17(16)21-20(19)25/h5-12H,3-4,13H2,1-2H3,(H,21,23,25)/b22-18-

Standard InChI Key:  WYDSGUXZHZZAPK-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: 492.45

Molecular Weight (Monoisotopic): 492.0869

AlogP: 4.04

#Rotatable Bonds: 10

Polar Surface Area: 133.88

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.85

CX Basic pKa:

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.17

Np Likeness Score: -0.74

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