ID: ALA4871791

Max Phase: Preclinical

Molecular Formula: C48H62N3O12P

Molecular Weight: 904.01

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOP(=O)(/C=C/[C@H](NC(=O)[C@H](Cc1ccccc1)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/C48H62N3O12P/c1-6-58-64(55,59-7-2)28-26-39(36-21-15-10-16-22-36)49-42(52)40(29-34-17-11-8-12-18-34)50-43(53)41(51-46(54)57-30-35-19-13-9-14-20-35)31-56-44-33(4)38-24-23-32(3)37-25-27-47(5)61-45(60-44)48(37,38)63-62-47/h8-22,26,28,32-33,37-41,44-45H,6-7,23-25,27,29-31H2,1-5H3,(H,49,52)(H,50,53)(H,51,54)/b28-26+/t32-,33-,37+,38+,39+,40+,41+,44+,45-,47-,48-/m1/s1

Standard InChI Key:  GYDOICOTTKBGPW-NRNVTRHOSA-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: 904.01

Molecular Weight (Monoisotopic): 903.4071

AlogP: 7.87

#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: 11.99

CX Basic pKa:

CX LogP: 7.57

CX LogD: 7.57

Aromatic Rings: 3

Heavy Atoms: 64

QED Weighted: 0.08

Np Likeness Score: 1.16

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