ID: ALA3392931

PubChem CID: 118725304

Max Phase: Preclinical

Molecular Formula: C37H67NO13

Molecular Weight: 733.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O

Standard InChI:  InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23-,24+,25-,26-,28-,29+,30-,31-,32-,34+,35-,36+,37-/m0/s1

Standard InChI Key:  ULGZDMOVFRHVEP-OUQSRZNGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3392931

   ---

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 733.94

Molecular Weight (Monoisotopic): 733.4612

AlogP: 1.79

#Rotatable Bonds: 7

Polar Surface Area: 193.91

Molecular Species: NEUTRAL

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.45

CX Basic pKa: 8.38

CX LogP: 2.60

CX LogD: 1.57

Aromatic Rings: ┄

Heavy Atoms: 51

QED Weighted: 0.24

Np Likeness Score: 1.89

References

1. Kaiser M, Mäser P, Tadoori LP, Ioset JR, Brun R.. Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning,  [10.6019/CHEMBL3392926]

Source

Source(1):

• Drugs for Neglected Diseases Initiative (DNDi)