ID: ALA4869807

Max Phase: Preclinical

Molecular Formula: C45H64N3O12P

Molecular Weight: 869.99

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOP(=O)(/C=C/C(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC

Standard InChI:  InChI=1S/C45H64N3O12P/c1-8-55-61(52,56-9-2)25-23-36(33-18-14-11-15-19-33)46-39(49)37(26-29(3)4)47-40(50)38(48-43(51)54-27-32-16-12-10-13-17-32)28-53-41-31(6)35-21-20-30(5)34-22-24-44(7)58-42(57-41)45(34,35)60-59-44/h10-19,23,25,29-31,34-38,41-42H,8-9,20-22,24,26-28H2,1-7H3,(H,46,49)(H,47,50)(H,48,51)/b25-23+/t30-,31-,34+,35+,36?,37+,38+,41+,42-,44-,45-/m1/s1

Standard InChI Key:  NICUQVPQDBOIPE-PMSYGICFSA-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: 869.99

Molecular Weight (Monoisotopic): 869.4228

AlogP: 7.67

#Rotatable Bonds: 19

Polar Surface Area: 178.21

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.05

CX Basic pKa:

CX LogP: 7.14

CX LogD: 7.14

Aromatic Rings: 2

Heavy Atoms: 61

QED Weighted: 0.09

Np Likeness Score: 1.23

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