ID: ALA5269182

Chembl Id: CHEMBL5269182

Max Phase: Preclinical

Molecular Formula: C27H40N2O4

Molecular Weight: 456.63

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](NC2CCN(Cc3ccccc3)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/C27H40N2O4/c1-18-9-10-23-19(2)24(30-25-27(23)22(18)11-14-26(3,31-25)32-33-27)28-21-12-15-29(16-13-21)17-20-7-5-4-6-8-20/h4-8,18-19,21-25,28H,9-17H2,1-3H3/t18-,19-,22+,23+,24-,25-,26+,27-/m1/s1

Standard InChI Key:  NHYZRWLRDCTYNK-OKGDRXONSA-N

Alternative Forms

1. Parent:

   

   ALA5269182

   ---

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: 456.63

Molecular Weight (Monoisotopic): 456.2988

AlogP: 4.45

#Rotatable Bonds: 4

Polar Surface Area: 52.19

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.31

CX LogP: 4.92

CX LogD: 2.95

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.68

Np Likeness Score: 1.42

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