ID: ALA144407

Max Phase: Preclinical

Molecular Formula: C29H30N8O3

Molecular Weight: 538.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCCNC(=O)c1cccc2ccc(-c3ccncc3)nc12)CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-]

Standard InChI:  InChI=1S/C29H30N8O3/c1-35(20-6-16-32-29-34-37(40)26-10-3-2-9-25(26)36(29)39)19-5-15-31-28(38)23-8-4-7-22-11-12-24(33-27(22)23)21-13-17-30-18-14-21/h2-4,7-14,17-18H,5-6,15-16,19-20H2,1H3,(H,31,38)(H,32,34)

Standard InChI Key:  YGMODLDDQFSQBN-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: 538.61

Molecular Weight (Monoisotopic): 538.2441

AlogP: 2.67

#Rotatable Bonds: 11

Polar Surface Area: 136.92

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.50

CX Basic pKa: 9.41

CX LogP: 2.00

CX LogD: 0.00

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -0.99

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