ID: ALA2228698

Max Phase: Preclinical

Molecular Formula: C19H19N4O6PS

Molecular Weight: 462.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=S)(OCC)O/C(=N\N=C1/C(=O)Nc2ccccc21)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C19H19N4O6PS/c1-3-27-30(31,28-4-2)29-19(13-9-11-14(12-10-13)23(25)26)22-21-17-15-7-5-6-8-16(15)20-18(17)24/h5-12H,3-4H2,1-2H3,(H,20,21,24)/b22-19-

Standard InChI Key:  XYWVIHRFZGTSCB-QOCHGBHMSA-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: 462.42

Molecular Weight (Monoisotopic): 462.0763

AlogP: 4.01

#Rotatable Bonds: 8

Polar Surface Area: 124.65

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.85

CX Basic pKa:

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.21

Np Likeness Score: -0.67

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