ID: ALA3244819

Max Phase: Preclinical

Molecular Formula: C26H57ClN10

Molecular Weight: 508.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCCCCCCCC.Cl

Standard InChI:  InChI=1S/C26H56N10.ClH/c1-3-5-7-9-11-15-19-31-23(27)35-25(29)33-21-17-13-14-18-22-34-26(30)36-24(28)32-20-16-12-10-8-6-4-2;/h3-22H2,1-2H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);1H

Standard InChI Key:  HDNBEFRAIXNCKX-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: 4.54

#Rotatable Bonds: 21

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: 12.06

CX LogP: 5.69

CX LogD: -3.33

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.06

Np Likeness Score: 0.08

References

1. Coburn RA, Baker PJ, Evans RT, Genco RJ, Fischman SL..  (1978)  In vitro antiplaque properties of a series of alkyl bis(biguanides).,  21  (8): [PMID:691009] [10.1021/jm00206a024]

Source

Source(1):

• Scientific Literature