ID: ALA2228701

Max Phase: Preclinical

Molecular Formula: C23H29N3O8P2

Molecular Weight: 537.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(OCC)O/C(=N\N=C1/C(=O)Nc2ccccc21)c1ccccc1P(=O)(OCC)OCC

Standard InChI:  InChI=1S/C23H29N3O8P2/c1-5-30-35(28,31-6-2)20-16-12-10-14-18(20)23(34-36(29,32-7-3)33-8-4)26-25-21-17-13-9-11-15-19(17)24-22(21)27/h9-16H,5-8H2,1-4H3,(H,24,25,27)/b26-23-

Standard InChI Key:  ANDPVQPTYABJRQ-RWEWTDSWSA-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: 537.45

Molecular Weight (Monoisotopic): 537.1430

AlogP: 4.88

#Rotatable Bonds: 12

Polar Surface Area: 134.11

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.85

CX Basic pKa:

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -0.30

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