ID: ALA5265760

Max Phase: Preclinical

Molecular Formula: C39H42O12

Molecular Weight: 702.75

Representations

Canonical SMILES:  C/C=C(\C)C(=O)O[C@@H]1CC([C@@H](O)C2=CC3OC(=O)C4=C3[C@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@H](OC(=O)/C(C)=C/C)C4)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]21

Standard InChI:  InChI=1S/C39H42O12/c1-8-14(3)35(42)47-23-11-19(29-22(40)10-16(5)26(29)33-27(23)17(6)37(44)50-33)32(41)20-12-25-30-21(39(46)49-25)13-24(48-36(43)15(4)9-2)28-18(7)38(45)51-34(28)31(20)30/h8-10,12,17-18,23-28,31-34,41H,11,13H2,1-7H3/b14-8+,15-9+/t17-,18-,23-,24-,25?,26+,27-,28-,31+,32-,33-,34+/m1/s1

Standard InChI Key:  UTJKTGVROMBMDM-HLZPQDLISA-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: 702.75

Molecular Weight (Monoisotopic): 702.2676

AlogP: 3.49

#Rotatable Bonds: 6

Polar Surface Area: 168.80

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.91

CX Basic pKa:

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.19

Np Likeness Score: 1.73

References

1. Cockram PE, Smith TK..  (2018)  Active Natural Product Scaffolds against Trypanosomatid Parasites: A Review.,  81  (9): [PMID:30234295] [10.1021/acs.jnatprod.8b00159]

Source

Source(1):

• Scientific Literature