4,4',4''-(benzene-1,3,5-triyltris(methylene))tris(oxy)tris(3-iodobenzimidamide)

ID: ALA3245418

Chembl Id: CHEMBL3245418

PubChem CID: 90655725

Max Phase: Preclinical

Molecular Formula: C30H27I3N6O3

Molecular Weight: 900.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(OCc2cc(COc3ccc(C(=N)N)cc3I)cc(COc3ccc(C(=N)N)cc3I)c2)c(I)c1

Standard InChI:  InChI=1S/C30H27I3N6O3/c31-22-10-19(28(34)35)1-4-25(22)40-13-16-7-17(14-41-26-5-2-20(29(36)37)11-23(26)32)9-18(8-16)15-42-27-6-3-21(30(38)39)12-24(27)33/h1-12H,13-15H2,(H3,34,35)(H3,36,37)(H3,38,39)

Standard InChI Key:  HRPSIRFRKQZGFE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3245418

   4-[[3,5-Bis[(4-carbamimidoyl-2-iodophenoxy)methyl]phenyl]methoxy]-3-iodobenzenecarboximidamide

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: 900.30

Molecular Weight (Monoisotopic): 899.9279

AlogP: 6.09

#Rotatable Bonds: 12

Polar Surface Area: 177.30

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 9

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 11.99

CX LogP: 6.22

CX LogD: -1.00

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.06

Np Likeness Score: -0.21

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