MMV1802701

ID: ALA5312489

Chembl Id: CHEMBL5312489

Max Phase: Preclinical

Molecular Formula: C27H33N3O3

Molecular Weight: 447.58

Names and Identifiers

Canonical SMILES:  COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NCc2cccc3[nH]ccc23)c1

Standard InChI:  InChI=1S/C27H33N3O3/c1-32-22-9-10-26(33-21-12-15-30(16-13-21)20-6-2-3-7-20)24(17-22)27(31)29-18-19-5-4-8-25-23(19)11-14-28-25/h4-5,8-11,14,17,20-21,28H,2-3,6-7,12-13,15-16,18H2,1H3,(H,29,31)

Standard InChI Key:  HSHZQTGIZAUUJF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5312489

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 447.58

Molecular Weight (Monoisotopic): 447.2522

AlogP: 4.89

#Rotatable Bonds: 7

Polar Surface Area: 66.59

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.66

CX Basic pKa: 9.46

CX LogP: 3.94

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -0.81

References

1. Bosc N, Felix E, Gardner JMF, Mills J, Timmerman M, Asveld D, Rensen K, Mukherjee P, Das R, Chenu E, Besson D, Burrows JN, Duffy J, Laleu B, Guantai EM, Leach AR..  (2023)  MAIP: An Open-Source Tool to Enrich High-Throughput Screening Output and Identify Novel, Druglike Molecules with Antimalarial Activity.,  14  (12): [PMID:38116432] [10.1021/acsmedchemlett.3c00369]

Source

Source(1):

• MMV Malaria HGL