ID: ALA3621224

Max Phase: Preclinical

Molecular Formula: C18H17ClN2O3

Molecular Weight: 344.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@H]1Cc2ccccc2N1C(=O)COc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H17ClN2O3/c1-20-18(23)16-10-12-4-2-3-5-15(12)21(16)17(22)11-24-14-8-6-13(19)7-9-14/h2-9,16H,10-11H2,1H3,(H,20,23)/t16-/m1/s1

Standard InChI Key:  WORZSRYKTGYIKJ-MRXNPFEDSA-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: 344.80

Molecular Weight (Monoisotopic): 344.0928

AlogP: 2.42

#Rotatable Bonds: 4

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.58

CX Basic pKa:

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.93

Np Likeness Score: -1.40

References

1. Cleghorn LA, Albrecht S, Stojanovski L, Simeons FR, Norval S, Kime R, Collie IT, De Rycker M, Campbell L, Hallyburton I, Frearson JA, Wyatt PG, Read KD, Gilbert IH..  (2015)  Discovery of Indoline-2-carboxamide Derivatives as a New Class of Brain-Penetrant Inhibitors of Trypanosoma brucei.,  58  (19): [PMID:26418485] [10.1021/acs.jmedchem.5b00596]

Source

Source(1):

• Scientific Literature