ID: ALA2252357

Max Phase: Preclinical

Molecular Formula: C22H26N6O2S2

Molecular Weight: 470.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=N/NC(=S)N2CCN(C(=S)N/N=C/c3ccc(OC)cc3)CC2)cc1

Standard InChI:  InChI=1S/C22H26N6O2S2/c1-29-19-7-3-17(4-8-19)15-23-25-21(31)27-11-13-28(14-12-27)22(32)26-24-16-18-5-9-20(30-2)10-6-18/h3-10,15-16H,11-14H2,1-2H3,(H,25,31)(H,26,32)/b23-15+,24-16+

Standard InChI Key:  XQZUHJIKMOJVBU-DFEHQXHXSA-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: 470.62

Molecular Weight (Monoisotopic): 470.1559

AlogP: 2.44

#Rotatable Bonds: 6

Polar Surface Area: 73.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.59

CX Basic pKa: 2.86

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.91

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