ID: ALA4460343

Max Phase: Preclinical

Molecular Formula: C21H24N4O

Molecular Weight: 348.45

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(-n2nc(C(=O)N3CCCN(C)CC3)c3ccccc32)cc1

Standard InChI:  InChI=1S/C21H24N4O/c1-16-8-10-17(11-9-16)25-19-7-4-3-6-18(19)20(22-25)21(26)24-13-5-12-23(2)14-15-24/h3-4,6-11H,5,12-15H2,1-2H3

Standard InChI Key:  OUESYMDEEJHSFB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 348.45

Molecular Weight (Monoisotopic): 348.1950

AlogP: 3.11

#Rotatable Bonds: 2

Polar Surface Area: 41.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.84

CX LogP: 3.18

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.59

References

1. Harupa A, De Las Heras L, Colmenarejo G, Lyons-Abbott S, Reers A, Caballero Hernandez I, Chung CW, Charter D, Myler PJ, Fernández-Menéndez RM, Calderón F, Palomo S, Rodríguez B, Berlanga M, Herreros-Avilés E, Staker BL, Fernández Álvaro E, Kaushansky A..  (2020)  Identification of Selective Inhibitors of Plasmodium N-Myristoyltransferase by High-Throughput Screening.,  63  (2): [PMID:31850752] [10.1021/acs.jmedchem.9b01343]

Source

Source(1):

• Scientific Literature