ID: ALA3287382

Max Phase: Preclinical

Molecular Formula: C30H43ClN4O2S

Molecular Weight: 522.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.N=C(NC1CCCCC1)c1ccc(OCCSCCOc2ccc(C(=N)NC3CCCCC3)cc2)cc1

Standard InChI:  InChI=1S/C30H42N4O2S.ClH/c31-29(33-25-7-3-1-4-8-25)23-11-15-27(16-12-23)35-19-21-37-22-20-36-28-17-13-24(14-18-28)30(32)34-26-9-5-2-6-10-26;/h11-18,25-26H,1-10,19-22H2,(H2,31,33)(H2,32,34);1H

Standard InChI Key:  SLFOZWHGYJZOQD-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: 522.76

Molecular Weight (Monoisotopic): 522.3028

AlogP: 6.37

#Rotatable Bonds: 12

Polar Surface Area: 90.22

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 11.68

CX LogP: 5.99

CX LogD: 1.18

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.15

Np Likeness Score: -0.48

References

1. Maciejewska D, Żabiński J, Kaźmierczak P, Wójciuk K, Kruszewski M, Kruszewska H..  (2014)  In vitro screening of pentamidine analogs against bacterial and fungal strains.,  24  (13): [PMID:24830598] [10.1016/j.bmcl.2014.04.075]

Source

Source(1):

• Scientific Literature