ID: ALA436403

Max Phase: Preclinical

Molecular Formula: C26H26N6O2

Molecular Weight: 454.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  [O-][n+]1nc(NCCCCCCNc2c3ccccc3nc3ccccc23)[n+]([O-])c2ccccc21

Standard InChI:  InChI=1S/C26H26N6O2/c33-31-23-15-7-8-16-24(23)32(34)30-26(31)28-18-10-2-1-9-17-27-25-19-11-3-5-13-21(19)29-22-14-6-4-12-20(22)25/h3-8,11-16H,1-2,9-10,17-18H2,(H,27,29)(H,28,30)

Standard InChI Key:  FAZSGDJYNAMYOY-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: 454.53

Molecular Weight (Monoisotopic): 454.2117

AlogP: 4.29

#Rotatable Bonds: 9

Polar Surface Area: 103.72

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.55

CX Basic pKa: 9.20

CX LogP: 4.28

CX LogD: 2.83

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.15

Np Likeness Score: -0.31

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]

Source

Source(1):

• Scientific Literature