ID: ALA2228700

Max Phase: Preclinical

Molecular Formula: C23H29N3O7P2S2

Molecular Weight: 585.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=S)(OCC)O/C(=N\N=C1/C(=O)Nc2ccccc21)c1ccc(OP(=S)(OCC)OCC)cc1

Standard InChI:  InChI=1S/C23H29N3O7P2S2/c1-5-28-34(36,29-6-2)32-18-15-13-17(14-16-18)23(33-35(37,30-7-3)31-8-4)26-25-21-19-11-9-10-12-20(19)24-22(21)27/h9-16H,5-8H2,1-4H3,(H,24,25,27)/b26-23-

Standard InChI Key:  KINVLVNSJMZAAW-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: 585.58

Molecular Weight (Monoisotopic): 585.0922

AlogP: 5.78

#Rotatable Bonds: 13

Polar Surface Area: 109.20

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.85

CX Basic pKa:

CX LogP: 5.96

CX LogD: 5.96

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -0.21

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