ID: ALA2252354

Max Phase: Preclinical

Molecular Formula: C28H38Cl2N6O6P2S2

Molecular Weight: 751.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(OCC)S/C(=N/N=C/c1ccc(Cl)cc1)N1CCN(/C(=N\N=C\c2ccc(Cl)cc2)SP(=O)(OCC)OCC)CC1

Standard InChI:  InChI=1S/C28H38Cl2N6O6P2S2/c1-5-39-43(37,40-6-2)45-27(33-31-21-23-9-13-25(29)14-10-23)35-17-19-36(20-18-35)28(46-44(38,41-7-3)42-8-4)34-32-22-24-11-15-26(30)16-12-24/h9-16,21-22H,5-8,17-20H2,1-4H3/b31-21+,32-22+,33-27+,34-28+

Standard InChI Key:  BXCQSZCGHSNSSK-GNGADACMSA-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: 751.64

Molecular Weight (Monoisotopic): 750.1147

AlogP: 8.52

#Rotatable Bonds: 14

Polar Surface Area: 126.98

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 1.09

CX LogP: 6.97

CX LogD: 6.97

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.08

Np Likeness Score: -0.51

References

1. Chandra R, Pandey OP, Sengupta SK..  (2005)  Organophosphorus derivatives containing piperazine dithiosemicarbazones as chemotherapeutants against fungal pathogens of sugarcane.,  53  (6): [PMID:15769154] [10.1021/jf040134m]

Source

Source(1):

• Scientific Literature