ID: ALA4861198

Max Phase: Preclinical

Molecular Formula: C50H64N3O12P

Molecular Weight: 930.05

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOP(=O)(/C=C/C(NC(=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)c1ccccc1)OCC

Standard InChI:  InChI=1S/C50H64N3O12P/c1-6-59-66(57,60-7-2)28-26-41(37-21-15-10-16-22-37)51-44(54)42(29-35-17-11-8-12-18-35)52-45(55)43-30-38(31-53(43)48(56)58-32-36-19-13-9-14-20-36)61-46-34(4)40-24-23-33(3)39-25-27-49(5)63-47(62-46)50(39,40)65-64-49/h8-22,26,28,33-34,38-43,46-47H,6-7,23-25,27,29-32H2,1-5H3,(H,51,54)(H,52,55)/b28-26+/t33-,34-,38-,39+,40+,41?,42+,43+,46+,47-,49-,50-/m1/s1

Standard InChI Key:  DECQXXGAMSDWET-WSPIMTGWSA-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: 930.05

Molecular Weight (Monoisotopic): 929.4228

AlogP: 8.36

#Rotatable Bonds: 17

Polar Surface Area: 169.42

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.08

CX Basic pKa:

CX LogP: 7.77

CX LogD: 7.77

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.10

Np Likeness Score: 1.09

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