ID: ALA2228710

Max Phase: Preclinical

Molecular Formula: C24H31N3O8P2S2

Molecular Weight: 615.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=S)(OCC)O/C(COc1ccc(OP(=S)(OCC)OCC)cc1)=N\N=C1/C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C24H31N3O8P2S2/c1-5-30-36(38,31-6-2)34-19-15-13-18(14-16-19)29-17-22(35-37(39,32-7-3)33-8-4)26-27-23-20-11-9-10-12-21(20)25-24(23)28/h9-16H,5-8,17H2,1-4H3,(H,25,27,28)/b26-22-

Standard InChI Key:  MCZJUVUDPODKAX-ROMGYVFFSA-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: 615.61

Molecular Weight (Monoisotopic): 615.1028

AlogP: 5.81

#Rotatable Bonds: 15

Polar Surface Area: 118.43

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.85

CX Basic pKa:

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.11

Np Likeness Score: -0.27

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