ID: ALA4859035

Max Phase: Preclinical

Molecular Formula: C38H48N2O10

Molecular Weight: 692.81

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1ccccc1)NC(=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/C38H48N2O10/c1-23-15-16-29-24(2)34(47-35-38(29)28(23)17-18-37(3,48-35)49-50-38)46-27-20-31(40(21-27)36(43)45-22-26-13-9-6-10-14-26)32(41)39-30(33(42)44-4)19-25-11-7-5-8-12-25/h5-14,23-24,27-31,34-35H,15-22H2,1-4H3,(H,39,41)/t23-,24-,27-,28+,29+,30+,31+,34+,35-,37-,38-/m1/s1

Standard InChI Key:  MVWFJTRKINVMKO-YTINXITCSA-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: 692.81

Molecular Weight (Monoisotopic): 692.3309

AlogP: 4.89

#Rotatable Bonds: 9

Polar Surface Area: 131.09

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.93

CX Basic pKa:

CX LogP: 5.97

CX LogD: 5.97

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.29

Np Likeness Score: 1.39

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