N,N'-(2,2'-(3,3'-disulfanediylbis(5-oxo-2,3,4,5-tetrahydro-1,2,4-triazine-6,3-diyl))bis(4-fluoro-2,1-phenylene))bis(4-fluorobenzamide)

ID: ALA5285374

Max Phase: Preclinical

Molecular Formula: C32H22F4N8O4S2

Molecular Weight: 722.71

Names and Identifiers

Canonical SMILES:  O=C1NC(SSC2NN=C(c3cc(F)ccc3NC(=O)c3ccc(F)cc3)C(=O)N2)NN=C1c1cc(F)ccc1NC(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C32H22F4N8O4S2/c33-17-5-1-15(2-6-17)27(45)37-23-11-9-19(35)13-21(23)25-29(47)39-31(43-41-25)49-50-32-40-30(48)26(42-44-32)22-14-20(36)10-12-24(22)38-28(46)16-3-7-18(34)8-4-16/h1-14,31-32,43-44H,(H,37,45)(H,38,46)(H,39,47)(H,40,48)

Standard InChI Key:  PIPBSFBCZFZDKX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285374

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 722.71

Molecular Weight (Monoisotopic): 722.1142

AlogP: 4.24

#Rotatable Bonds: 9

Polar Surface Area: 165.18

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.17

CX Basic pKa: ┄

CX LogP: 7.42

CX LogD: 7.41

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: -0.59

References

1. Cascioferro S, Parrino B, Spanò V, Carbone A, Montalbano A, Barraja P, Diana P, Cirrincione G..  (2017)  An overview on the recent developments of 1,2,4-triazine derivatives as anticancer compounds.,  142  [PMID:28851503] [10.1016/j.ejmech.2017.08.009]

Source

Source(1):

• Scientific Literature