ID: ALA144932

Max Phase: Preclinical

Molecular Formula: C24H27N7O3

Molecular Weight: 461.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCCNC(=O)c1cccc2cccnc12)CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-]

Standard InChI:  InChI=1S/C24H27N7O3/c1-29(16-6-14-26-23(32)19-10-4-8-18-9-5-13-25-22(18)19)17-7-15-27-24-28-31(34)21-12-3-2-11-20(21)30(24)33/h2-5,8-13H,6-7,14-17H2,1H3,(H,26,32)(H,27,28)

Standard InChI Key:  GFZGBZZZMXUCFX-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: 461.53

Molecular Weight (Monoisotopic): 461.2175

AlogP: 1.60

#Rotatable Bonds: 10

Polar Surface Area: 124.03

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.50

CX Basic pKa: 9.41

CX LogP: 1.18

CX LogD: -0.82

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.21

Np Likeness Score: -0.96

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