ID: ALA4248268

Max Phase: Preclinical

Molecular Formula: C22H35BrO3

Molecular Weight: 427.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(O)ccc1C(=O)OCCCCCCCCCCCCCCBr

Standard InChI:  InChI=1S/C22H35BrO3/c1-19-18-20(24)14-15-21(19)22(25)26-17-13-11-9-7-5-3-2-4-6-8-10-12-16-23/h14-15,18,24H,2-13,16-17H2,1H3

Standard InChI Key:  CAKCMDILGOBRGC-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: 427.42

Molecular Weight (Monoisotopic): 426.1770

AlogP: 6.93

#Rotatable Bonds: 15

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.62

CX Basic pKa:

CX LogP: 8.06

CX LogD: 8.03

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.19

Np Likeness Score: 0.05

References

1. Ebiloma GU, Ayuga TD, Balogun EO, Gil LA, Donachie A, Kaiser M, Herraiz T, Inaoka DK, Shiba T, Harada S, Kita K, de Koning HP, Dardonville C..  (2018)  Inhibition of trypanosome alternative oxidase without its N-terminal mitochondrial targeting signal (ΔMTS-TAO) by cationic and non-cationic 4-hydroxybenzoate and 4-alkoxybenzaldehyde derivatives active against T. brucei and T. congolense.,  150  [PMID:29544150] [10.1016/j.ejmech.2018.02.075]

Source

Source(1):

• Scientific Literature