ID: ALA306791

Max Phase: Preclinical

Molecular Formula: C35H32ClN7O6S

Molecular Weight: 678.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc2nc3ccc(N(C)C)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.C16H18N3S.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;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h1-11,20,24-25H;5-10H,1-4H3;1H/q;+1;/p-1

Standard InChI Key:  LOGWFTSXUCJBNV-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: 678.75

Molecular Weight (Monoisotopic): 678.2129

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]

2. 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