ID: ALA3244822

Max Phase: Preclinical

Molecular Formula: C24H53ClN10

Molecular Weight: 480.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCCCCCCC.Cl

Standard InChI:  InChI=1S/C24H52N10.ClH/c1-3-5-7-9-13-17-29-21(25)33-23(27)31-19-15-11-12-16-20-32-24(28)34-22(26)30-18-14-10-8-6-4-2;/h3-20H2,1-2H3,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1H

Standard InChI Key:  TUSVBFZOTFXSNM-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: 480.75

Molecular Weight (Monoisotopic): 480.4376

AlogP: 3.76

#Rotatable Bonds: 19

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: 12.09

CX LogP: 4.80

CX LogD: -4.25

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.08

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