ID: ALA3244824

Max Phase: Preclinical

Molecular Formula: C22H49ClN10

Molecular Weight: 452.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCCCCCC.Cl

Standard InChI:  InChI=1S/C22H48N10.ClH/c1-3-5-7-11-15-27-19(23)31-21(25)29-17-13-9-10-14-18-30-22(26)32-20(24)28-16-12-8-6-4-2;/h3-18H2,1-2H3,(H5,23,25,27,29,31)(H5,24,26,28,30,32);1H

Standard InChI Key:  WWYBANJFWORVHT-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: 452.70

Molecular Weight (Monoisotopic): 452.4063

AlogP: 2.98

#Rotatable Bonds: 17

Polar Surface Area: 167.58

Molecular Species: BASE

HBA: 4

HBD: 10

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 12.13

CX LogP: 3.92

CX LogD: -5.18

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.09

Np Likeness Score: 0.09

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