ID: ALA3244817

Max Phase: Preclinical

Molecular Formula: C25H55ClN10

Molecular Weight: 494.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC(CC)CNC(=N)NC(=N)NCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl

Standard InChI:  InChI=1S/C25H54N10.ClH/c1-5-9-11-15-21(8-4)19-33-25(29)35-23(27)31-17-13-12-16-30-22(26)34-24(28)32-18-20(7-3)14-10-6-2;/h20-21H,5-19H2,1-4H3,(H5,26,28,30,32,34)(H5,27,29,31,33,35);1H

Standard InChI Key:  AAIXHIZXODCALL-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: 494.78

Molecular Weight (Monoisotopic): 494.4533

AlogP: 3.87

#Rotatable Bonds: 18

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: 5.09

CX LogD: -3.99

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.08

Np Likeness Score: 0.28

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