ID: ALA2314244

Max Phase: Preclinical

Molecular Formula: C26H38N4O4

Molecular Weight: 470.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccccc1O)NCCCNCCCCNCCCNC(=O)Cc1ccccc1O

Standard InChI:  InChI=1S/C26H38N4O4/c31-23-11-3-1-9-21(23)19-25(33)29-17-7-15-27-13-5-6-14-28-16-8-18-30-26(34)20-22-10-2-4-12-24(22)32/h1-4,9-12,27-28,31-32H,5-8,13-20H2,(H,29,33)(H,30,34)

Standard InChI Key:  SUKXUTUXGGJIBX-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: 470.61

Molecular Weight (Monoisotopic): 470.2893

AlogP: 1.86

#Rotatable Bonds: 17

Polar Surface Area: 122.72

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.96

CX Basic pKa: 10.81

CX LogP: -0.72

CX LogD: -3.93

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.20

Np Likeness Score: -0.23

References

1. Liew LP, Kaiser M, Copp BR..  (2013)  Discovery and preliminary structure-activity relationship analysis of 1,14-sperminediphenylacetamides as potent and selective antimalarial lead compounds.,  23  (2): [PMID:23265884] [10.1016/j.bmcl.2012.11.072]

2. Liew LP, Pearce AN, Kaiser M, Copp BR..  (2013)  Synthesis and in vitro and in vivo evaluation of antimalarial polyamines.,  69  [PMID:23995215] [10.1016/j.ejmech.2013.07.055]

Source

Source(1):

• Scientific Literature