ID: ALA5289729

Max Phase: Preclinical

Molecular Formula: C39H52ClN3O17

Molecular Weight: 486.06

Representations

Canonical SMILES:  CC(C)C1=C[C@H]2OC3(CCC(NCCNc4cc(Cl)cc5cccnc45)CC3)OO[C@@]2(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C27H36ClN3O3.2C6H8O7/c1-18(2)19-6-9-26(3)24(16-19)32-27(34-33-26)10-7-22(8-11-27)29-13-14-30-23-17-21(28)15-20-5-4-12-31-25(20)23;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,12,15-18,22,24,29-30H,6-11,13-14H2,1-3H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t22?,24-,26+,27?;;/m1../s1

Standard InChI Key:  GIECMGIAJSBTCF-AFLGAMSHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 486.06

Molecular Weight (Monoisotopic): 485.2445

AlogP: 6.01

#Rotatable Bonds: 6

Polar Surface Area: 64.64

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.94

CX LogP: 5.37

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: 0.37

References

1. Sharma B, Singh P, Singh AK, Awasthi SK..  (2021)  Advancement of chimeric hybrid drugs to cure malaria infection: An overview with special emphasis on endoperoxide pharmacophores.,  219  [PMID:33989911] [10.1016/j.ejmech.2021.113408]

Source

Source(1):

• Scientific Literature