ID: ALA5285388

Chembl Id: CHEMBL5285388

Max Phase: Preclinical

Molecular Formula: C24H36N4O4

Molecular Weight: 444.58

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](NC2CCN(c3ncccn3)CC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C24H36N4O4/c1-15-5-6-19-16(2)20(27-17-8-13-28(14-9-17)22-25-11-4-12-26-22)29-21-24(19)18(15)7-10-23(3,30-21)31-32-24/h4,11-12,15-21,27H,5-10,13-14H2,1-3H3/t15-,16-,18+,19+,20-,21-,23+,24-/m1/s1

Standard InChI Key:  WOUNKLKGYSNKLR-PNXGDYLKSA-N

Alternative Forms

1. Parent:

   

   ALA5285388

   ---

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: 444.58

Molecular Weight (Monoisotopic): 444.2737

AlogP: 3.24

#Rotatable Bonds: 3

Polar Surface Area: 77.97

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.26

CX LogP: 3.84

CX LogD: 1.99

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.71

Np Likeness Score: 1.30

References

1. Patel OPS, Beteck RM, Legoabe LJ..  (2021)  Exploration of artemisinin derivatives and synthetic peroxides in antimalarial drug discovery research.,  213  [PMID:33508479] [10.1016/j.ejmech.2021.113193]

Source

Source(1):

• Scientific Literature