4,4'-(octane-1,8-diylbis(oxy))bis(3-iodobenzimidamide)

ID: ALA3245412

Chembl Id: CHEMBL3245412

PubChem CID: 85960684

Max Phase: Preclinical

Molecular Formula: C22H28I2N4O2

Molecular Weight: 634.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(OCCCCCCCCOc2ccc(C(=N)N)cc2I)c(I)c1

Standard InChI:  InChI=1S/C22H28I2N4O2/c23-17-13-15(21(25)26)7-9-19(17)29-11-5-3-1-2-4-6-12-30-20-10-8-16(22(27)28)14-18(20)24/h7-10,13-14H,1-6,11-12H2,(H3,25,26)(H3,27,28)

Standard InChI Key:  AWHFRAHOLOQKIY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3245412

   4-[8-(4-Carbamimidoyl-2-iodophenoxy)octoxy]-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: 634.30

Molecular Weight (Monoisotopic): 634.0302

AlogP: 5.26

#Rotatable Bonds: 13

Polar Surface Area: 118.20

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 11.83

CX LogP: 5.51

CX LogD: 0.70

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.10

Np Likeness Score: -0.25

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