ID: ALA71739

Max Phase: Preclinical

Molecular Formula: C31H24ClN7O6S

Molecular Weight: 622.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc2nc3ccc(N)cc3[s+]c2c1.O=[N+]([O-])c1ccc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c([N+](=O)[O-])c1.[Cl-]

Standard InChI:  InChI=1S/C19H14N4O6.C12H10N3S.ClH/c24-15-6-1-12(2-7-15)19(13-3-8-16(25)9-4-13)21-20-17-10-5-14(22(26)27)11-18(17)23(28)29;13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-11,20,24-25H;1-6H,13-14H2;1H/q;+1;/p-1

Standard InChI Key:  ZSWAEJUROJVKJN-UHFFFAOYSA-M

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: 622.64

Molecular Weight (Monoisotopic): 622.1503

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Morgan LR, Rodgers AH, LeBlanc BW, Boué SM, Yang Y, Jursic BS, Cole RB..  (2001)  Anticancer properties for 4,4'-dihydroxybenzophenone-2,4-dinitrophenylhydrazone (A-007)/3,7-diaminophenothiazin-5-ium double salts.,  11  (16): [PMID:11514168] [10.1016/s0960-894x(01)00408-5]

Source

Source(1):

• Scientific Literature