ID: ALA4573453

Max Phase: Preclinical

Molecular Formula: C18H17Cl2N3O

Molecular Weight: 362.26

Molecule Type: Unknown

Representations

Canonical SMILES:  Clc1cccc(O[C@H]2C[C@H](NCc3cnc4[nH]ccc4c3)C2)c1Cl

Standard InChI:  InChI=1S/C18H17Cl2N3O/c19-15-2-1-3-16(17(15)20)24-14-7-13(8-14)22-9-11-6-12-4-5-21-18(12)23-10-11/h1-6,10,13-14,22H,7-9H2,(H,21,23)/t13-,14-

Standard InChI Key:  MCKQPLUGZRWKNZ-HDJSIYSDSA-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: 362.26

Molecular Weight (Monoisotopic): 361.0749

AlogP: 4.57

#Rotatable Bonds: 5

Polar Surface Area: 49.94

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.76

CX LogP: 3.70

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -0.61

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