ID: ALA387940

Max Phase: Preclinical

Molecular Formula: C20H16N8O5

Molecular Weight: 448.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(/N=N/c1nc(OCc2ccccc2)c2nc[nH]c2n1)C(=O)Oc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C20H16N8O5/c1-27(20(29)33-15-9-7-14(8-10-15)28(30)31)26-25-19-23-17-16(21-12-22-17)18(24-19)32-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,21,22,23,24)/b26-25+

Standard InChI Key:  YUJWQSHNZAQYRG-OCEACIFDSA-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: 448.40

Molecular Weight (Monoisotopic): 448.1244

AlogP: 3.97

#Rotatable Bonds: 7

Polar Surface Area: 161.09

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.71

CX Basic pKa:

CX LogP: 4.92

CX LogD: 4.90

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -0.91

References

1. Wanner MJ, Koch M, Koomen GJ..  (2004)  Synthesis and antitumor activity of methyltriazene prodrugs simultaneously releasing DNA-methylating agents and the antiresistance drug O(6)-benzylguanine.,  47  (27): [PMID:15615536] [10.1021/jm049556d]

Source

Source(1):

• Scientific Literature