ID: ALA144802

Max Phase: Preclinical

Molecular Formula: C26H25N7O3

Molecular Weight: 483.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCNC(=O)c1cccc2cc3ccccc3nc12)CCNc1n[n+]([O-])c2ccccc2[n+]1[O-]

Standard InChI:  InChI=1S/C26H25N7O3/c1-31(16-14-28-26-30-33(36)23-12-5-4-11-22(23)32(26)35)15-13-27-25(34)20-9-6-8-19-17-18-7-2-3-10-21(18)29-24(19)20/h2-12,17H,13-16H2,1H3,(H,27,34)(H,28,30)

Standard InChI Key:  WRVDCIHSENOXRY-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: 483.53

Molecular Weight (Monoisotopic): 483.2019

AlogP: 1.98

#Rotatable Bonds: 8

Polar Surface Area: 124.03

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.30

CX Basic pKa: 7.94

CX LogP: 2.44

CX LogD: 2.07

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.20

Np Likeness Score: -0.86

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