ID: ALA344761

Max Phase: Preclinical

Molecular Formula: C28H29N7O3

Molecular Weight: 511.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCCNC(=O)c1cccc2cc3ccccc3nc12)CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-]

Standard InChI:  InChI=1S/C28H29N7O3/c1-33(18-8-16-30-28-32-35(38)25-14-5-4-13-24(25)34(28)37)17-7-15-29-27(36)22-11-6-10-21-19-20-9-2-3-12-23(20)31-26(21)22/h2-6,9-14,19H,7-8,15-18H2,1H3,(H,29,36)(H,30,32)

Standard InChI Key:  QEUUVVRRKCXZDB-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: 511.59

Molecular Weight (Monoisotopic): 511.2332

AlogP: 2.76

#Rotatable Bonds: 10

Polar Surface Area: 124.03

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.50

CX Basic pKa: 9.41

CX LogP: 2.56

CX LogD: 0.55

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.13

Np Likeness Score: -0.81

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