ID: ALA4854350

Max Phase: Preclinical

Molecular Formula: C29H39NO9

Molecular Weight: 545.63

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@@H]1C[C@@H](O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CN1C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C29H39NO9/c1-17-10-11-22-18(2)25(36-26-29(22)21(17)12-13-28(3,37-26)38-39-29)35-20-14-23(24(31)33-4)30(15-20)27(32)34-16-19-8-6-5-7-9-19/h5-9,17-18,20-23,25-26H,10-16H2,1-4H3/t17-,18-,20-,21+,22+,23+,25+,26-,28-,29-/m1/s1

Standard InChI Key:  GBSKRNBAVNHRNS-YDRPBWNPSA-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: 545.63

Molecular Weight (Monoisotopic): 545.2625

AlogP: 4.16

#Rotatable Bonds: 5

Polar Surface Area: 101.99

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.40

Np Likeness Score: 1.83

References

1. Aratikatla EK, Kalamuddin M, Rana KC, Datta G, Asad M, Sundararaman S, Malhotra P, Mohmmed A, Bhattacharya AK..  (2021)  Combating multi-drug resistant malaria parasite by inhibiting falcipain-2 and heme-polymerization: Artemisinin-peptidyl vinyl phosphonate hybrid molecules as new antimalarials.,  220  [PMID:33901900] [10.1016/j.ejmech.2021.113454]

Source

Source(1):

• Scientific Literature