4,4'-(5-((4-nitrophenoxy)methyl)-1,3-phenylene)bis(methylene)bis(oxy)dibenzimidamide

ID: ALA3245419

Chembl Id: CHEMBL3245419

PubChem CID: 90655726

Max Phase: Preclinical

Molecular Formula: C29H27N5O5

Molecular Weight: 525.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(OCc2cc(COc3ccc(C(=N)N)cc3)cc(COc3ccc([N+](=O)[O-])cc3)c2)cc1

Standard InChI:  InChI=1S/C29H27N5O5/c30-28(31)22-1-7-25(8-2-22)37-16-19-13-20(17-38-26-9-3-23(4-10-26)29(32)33)15-21(14-19)18-39-27-11-5-24(6-12-27)34(35)36/h1-15H,16-18H2,(H3,30,31)(H3,32,33)

Standard InChI Key:  IYUUOLZUJFLIIE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3245419

   4-[[3-[(4-Carbamimidoylphenoxy)methyl]-5-[(4-nitrophenoxy)methyl]phenyl]methoxy]benzenecarboximidamide

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: 525.57

Molecular Weight (Monoisotopic): 525.2012

AlogP: 4.90

#Rotatable Bonds: 12

Polar Surface Area: 170.57

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 12.12

CX LogP: 4.45

CX LogD: -0.37

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.09

Np Likeness Score: -0.41

References

1. Parrish RF, Straus JW, Paulson JD, Polakoski KL, Tidwell RR, Geratz JD, Stevens FM..  (1978)  Structure-activity relationships for the inhibition of acrosin by benzamidine derivatives.,  21  (11): [PMID:722718] [10.1021/jm00209a008]

Source

Source(1):

• Scientific Literature