4,4'-(decane-1,10-diylbis(oxy))dibenzimidamide

ID: ALA3245413

Chembl Id: CHEMBL3245413

PubChem CID: 73892806

Max Phase: Preclinical

Molecular Formula: C24H34N4O2

Molecular Weight: 410.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(OCCCCCCCCCCOc2ccc(C(=N)N)cc2)cc1

Standard InChI:  InChI=1S/C24H34N4O2/c25-23(26)19-9-13-21(14-10-19)29-17-7-5-3-1-2-4-6-8-18-30-22-15-11-20(12-16-22)24(27)28/h9-16H,1-8,17-18H2,(H3,25,26)(H3,27,28)

Standard InChI Key:  MADWRMXDSAGCDJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3245413

   4-[10-(4-Carbamimidoylphenoxy)decoxy]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: 410.56

Molecular Weight (Monoisotopic): 410.2682

AlogP: 4.83

#Rotatable Bonds: 15

Polar Surface Area: 118.20

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 12.13

CX LogP: 4.55

CX LogD: -0.28

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.19

Np Likeness Score: -0.12

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]

2. Zhang J, Qian K, Yan C, He M, Jassim BA, Ivanov I, Zheng YG..  (2017)  Discovery of Decamidine as a New and Potent PRMT1 Inhibitor.,  8  (2): [PMID:28649316] [10.1039/C6MD00573J]

3. Talukdar A, Mukherjee A, Bhattacharya D..  (2022)  Fascinating Transformation of SAM-Competitive Protein Methyltransferase Inhibitors from Nucleoside Analogues to Non-Nucleoside Analogues.,  65  (3.0): [PMID:35014841] [10.1021/acs.jmedchem.1c01208]

Source

Source(1):

• Scientific Literature