ID: ALA1487183

Max Phase: Preclinical

Molecular Formula: C26H57ClN10

Molecular Weight: 508.80

Molecule Type: Small molecule

Representations

Synonyms (1): Alexidine dihydrochloride
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCC(CC)CN=C(N)N=C(N)NCCCCCCNC(N)=NC(N)=NCC(CC)CCCC.Cl

Standard InChI:  InChI=1S/C26H56N10.ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);1H

Standard InChI Key:  JEPAQYCCAYFOBU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 508.80

Molecular Weight (Monoisotopic): 508.4689

AlogP: 4.26

#Rotatable Bonds: 19

Polar Surface Area: 167.58

Molecular Species: BASE

HBA: 4

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 12.20

CX LogP: 5.53

CX LogD: -3.60

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.07

Np Likeness Score: 0.24

References

1. PubChem BioAssay data set, 

2. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

3. Asada K, Canestrari E, Paroo Z..  (2016)  A druggable target for rescuing microRNA defects.,  26  (20): [PMID:27641467] [10.1016/j.bmcl.2016.09.019]

4. Murtuja S, Shilkar D, Sarkar B, Sinha BN, Jayaprakash V..  (2021)  A short survey of dengue protease inhibitor development in the past 6 years (2015-2020) with an emphasis on similarities between DENV and SARS-CoV-2 proteases.,  49  [PMID:34601454] [10.1016/j.bmc.2021.116415]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays