ID: ALA2228702

Max Phase: Preclinical

Molecular Formula: C23H29N3O6P2S2

Molecular Weight: 569.58

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H29N3O6P2S2/c1-5-28-33(35,29-6-2)20-16-12-10-14-18(20)23(32-34(36,30-7-3)31-8-4)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:  XCKNGQLVOBLVNW-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: 569.58

Molecular Weight (Monoisotopic): 569.0973

AlogP: 5.11

#Rotatable Bonds: 12

Polar Surface Area: 99.97

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.85

CX Basic pKa:

CX LogP: 5.94

CX LogD: 5.94

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.16

Np Likeness Score: -0.25

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