ID: ALA4576880

Max Phase: Preclinical

Molecular Formula: C37H42N2O

Molecular Weight: 530.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccccc3)cc2)C2CCN(Cc3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C37H42N2O/c1-2-3-6-11-30-16-22-35(23-17-30)37(40)39(29-32-18-20-34(21-19-32)33-14-9-5-10-15-33)36-24-26-38(27-25-36)28-31-12-7-4-8-13-31/h4-5,7-10,12-23,36H,2-3,6,11,24-29H2,1H3

Standard InChI Key:  OBJNIJHFRDNIQT-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: 530.76

Molecular Weight (Monoisotopic): 530.3297

AlogP: 8.39

#Rotatable Bonds: 11

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.48

CX LogP: 8.69

CX LogD: 7.57

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -1.03

References

1. Bobrovs R, Jaudzems K, Jirgensons A..  (2019)  Exploiting Structural Dynamics To Design Open-Flap Inhibitors of Malarial Aspartic Proteases.,  62  (20): [PMID:31062983] [10.1021/acs.jmedchem.9b00184]

2. Cheuka PM, Dziwornu G, Okombo J, Chibale K..  (2020)  Plasmepsin Inhibitors in Antimalarial Drug Discovery: Medicinal Chemistry and Target Validation (2000 to Present).,  63  (9): [PMID:31913032] [10.1021/acs.jmedchem.9b01622]

Source

Source(1):

• Scientific Literature