ID: ALA143167

Max Phase: Preclinical

Molecular Formula: C25H23N7O3

Molecular Weight: 469.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCNCCNc1n[n+]([O-])c2ccccc2[n+]1[O-])c1cccc2cc3ccccc3nc12

Standard InChI:  InChI=1S/C25H23N7O3/c33-24(19-8-5-7-18-16-17-6-1-2-9-20(17)29-23(18)19)27-14-12-26-13-15-28-25-30-32(35)22-11-4-3-10-21(22)31(25)34/h1-11,16,26H,12-15H2,(H,27,33)(H,28,30)

Standard InChI Key:  CNJOBHFGJSNUMC-UHFFFAOYSA-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: 469.51

Molecular Weight (Monoisotopic): 469.1862

AlogP: 1.63

#Rotatable Bonds: 8

Polar Surface Area: 132.82

Molecular Species: ZWITTERION

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.34

CX Basic pKa: 8.93

CX LogP: 2.05

CX LogD: 0.94

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.14

Np Likeness Score: -0.68

References

1. Hay MP, Pruijn FB, Gamage SA, Liyanage HD, Kovacs MS, Patterson AV, Wilson WR, Brown JM, Denny WA..  (2004)  DNA-targeted 1,2,4-benzotriazine 1,4-dioxides: potent analogues of the hypoxia-selective cytotoxin tirapazamine.,  47  (2): [PMID:14711317] [10.1021/jm030399c]

2. 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