ID: ALA4291135

Max Phase: Preclinical

Molecular Formula: C39H50F3N7O9

Molecular Weight: 703.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(=N)N)NC(=O)OCc1ccccc1)c1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C37H49N7O7.C2HF3O2/c1-25(2)22-30(31(45)23-32(46)40-20-18-26-12-6-3-7-13-26)41-35(48)33(28-16-10-5-11-17-28)43-34(47)29(19-21-51-44-36(38)39)42-37(49)50-24-27-14-8-4-9-15-27;3-2(4,5)1(6)7/h3-17,25,29-31,33,45H,18-24H2,1-2H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)(H4,38,39,44);(H,6,7)/t29-,30-,31-,33-;/m0./s1

Standard InChI Key:  IWRGCVNCGUIYFI-ORIXBOIQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 703.84

Molecular Weight (Monoisotopic): 703.3693

AlogP: 2.58

#Rotatable Bonds: 20

Polar Surface Area: 216.99

Molecular Species: BASE

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.96

CX Basic pKa: 9.86

CX LogP: 2.75

CX LogD: 0.61

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.04

Np Likeness Score: 0.07

References

1. Nguyen W, Hodder AN, de Lezongard RB, Czabotar PE, Jarman KE, O'Neill MT, Thompson JK, Jousset Sabroux H, Cowman AF, Boddey JA, Sleebs BE..  (2018)  Enhanced antimalarial activity of plasmepsin V inhibitors by modification of the P2 position of PEXEL peptidomimetics.,  154  [PMID:29800827] [10.1016/j.ejmech.2018.05.022]

Source

Source(1):

• Scientific Literature