N,N'-Bis-[2-(5-dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethyl]-4,6-dinitro-benzene-1,3-diamine

ID: ALA13122

Chembl Id: CHEMBL13122

Cas Number: 138878-42-9

PubChem CID: 3071771

Max Phase: Preclinical

Molecular Formula: C26H36N6O6S2

Molecular Weight: 592.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(CN(C)C)o3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1

Standard InChI:  InChI=1S/C26H36N6O6S2/c1-29(2)15-19-5-7-21(37-19)17-39-11-9-27-23-13-24(26(32(35)36)14-25(23)31(33)34)28-10-12-40-18-22-8-6-20(38-22)16-30(3)4/h5-8,13-14,27-28H,9-12,15-18H2,1-4H3

Standard InChI Key:  OVYGDFDMZNYEGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA13122

   N,N'-Bis(2-(5-(dimethylaminomethyl)-2-furanyl)methylthioethyl)-4,6-dinitro-1,3-benzenediamine

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

Calculated Properties

Molecular Weight: 592.74

Molecular Weight (Monoisotopic): 592.2138

AlogP: 5.50

#Rotatable Bonds: 18

Polar Surface Area: 143.10

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.09

CX Basic pKa: 8.10

CX LogP: 4.46

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: -1.06

References

1. Sowell JW, Tang Y, Valli MJ, Chapman JM, Usher LA, Vaughan CM, Kosh JW..  (1992)  Synthesis and cholinergic properties of bis[[(dimethylamino)methyl]furanyl] analogues of ranitidine.,  35  (6): [PMID:1552502] [10.1021/jm00084a015]

Source

Source(1):

• Scientific Literature