MMV1802449

ID: ALA5311843

Chembl Id: CHEMBL5311843

Max Phase: Preclinical

Molecular Formula: C25H37N3O3

Molecular Weight: 427.59

Names and Identifiers

Canonical SMILES:  CN(C[C@H](O)COc1cccc(CNCCCOc2cccnc2)c1)C1CCCCC1

Standard InChI:  InChI=1S/C25H37N3O3/c1-28(22-9-3-2-4-10-22)19-23(29)20-31-24-11-5-8-21(16-24)17-26-14-7-15-30-25-12-6-13-27-18-25/h5-6,8,11-13,16,18,22-23,26,29H,2-4,7,9-10,14-15,17,19-20H2,1H3/t23-/m0/s1

Standard InChI Key:  PMQIVVUKUHJRLP-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA5311843

   ---

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: 427.59

Molecular Weight (Monoisotopic): 427.2835

AlogP: 3.64

#Rotatable Bonds: 13

Polar Surface Area: 66.85

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.84

CX LogP: 3.05

CX LogD: -0.96

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -1.28

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