ID: ALA2228696

Max Phase: Preclinical

Molecular Formula: C19H20N3O4PS

Molecular Weight: 417.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=S)(OCC)O/C(=N\N=C1/C(=O)Nc2ccccc21)c1ccccc1

Standard InChI:  InChI=1S/C19H20N3O4PS/c1-3-24-27(28,25-4-2)26-19(14-10-6-5-7-11-14)22-21-17-15-12-8-9-13-16(15)20-18(17)23/h5-13H,3-4H2,1-2H3,(H,20,21,23)/b22-19-

Standard InChI Key:  MWBFOVCORBZPDG-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: 417.43

Molecular Weight (Monoisotopic): 417.0912

AlogP: 4.10

#Rotatable Bonds: 7

Polar Surface Area: 81.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.85

CX Basic pKa:

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: -0.33

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