ID: ALA342956

Max Phase: Preclinical

Molecular Formula: C29H31N7O3

Molecular Weight: 525.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc2cc3cccc(C(=O)NCCCN(C)CCCNc4n[n+]([O-])c5ccccc5[n+]4[O-])c3nc12

Standard InChI:  InChI=1S/C29H31N7O3/c1-20-9-5-10-21-19-22-11-6-12-23(27(22)32-26(20)21)28(37)30-15-7-17-34(2)18-8-16-31-29-33-36(39)25-14-4-3-13-24(25)35(29)38/h3-6,9-14,19H,7-8,15-18H2,1-2H3,(H,30,37)(H,31,33)

Standard InChI Key:  PQWKHZISVDBPMM-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: 525.61

Molecular Weight (Monoisotopic): 525.2488

AlogP: 3.07

#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: 3.07

CX LogD: 1.07

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.12

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