ID: ALA5192558

Chembl Id: CHEMBL5192558

PubChem CID: 168284945

Max Phase: Preclinical

Molecular Formula: C21H28FNO4

Molecular Weight: 377.46

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](Nc2ccc(F)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/C21H28FNO4/c1-12-4-9-17-13(2)18(23-15-7-5-14(22)6-8-15)24-19-21(17)16(12)10-11-20(3,25-19)26-27-21/h5-8,12-13,16-19,23H,4,9-11H2,1-3H3/t12-,13-,16+,17+,18-,19-,20+,21-/m1/s1

Standard InChI Key:  OLOXXAGSFHUQME-PGEAIUTCSA-N

Alternative Forms

1. Parent:

   

   ALA5192558

   ---

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: 377.46

Molecular Weight (Monoisotopic): 377.2002

AlogP: 4.45

#Rotatable Bonds: 2

Polar Surface Area: 48.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.85

CX Basic pKa: 1.61

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.77

Np Likeness Score: 2.01

References

1. Madhav H, Hoda N..  (2021)  An insight into the recent development of the clinical candidates for the treatment of malaria and their target proteins.,  210  [PMID:33131885] [10.1016/j.ejmech.2020.112955]

2. 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