ID: ALA5265884

Max Phase: Preclinical

Molecular Formula: C46H76N4O10

Molecular Weight: 845.13

Representations

Canonical SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(CCC(=O)NCCCN3CCN(CCCNC(=O)CCC4O[C@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)CC3)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4

Standard InChI:  InChI=1S/C46H76N4O10/c1-29-9-11-35-31(3)37(53-41-45(35)33(29)17-19-43(5,55-41)57-59-45)13-15-39(51)47-21-7-23-49-25-27-50(28-26-49)24-8-22-48-40(52)16-14-38-32(4)36-12-10-30(2)34-18-20-44(6)56-42(54-38)46(34,36)60-58-44/h29-38,41-42H,7-28H2,1-6H3,(H,47,51)(H,48,52)/t29-,30-,31-,32-,33+,34+,35+,36+,37?,38?,41+,42+,43+,44+,45-,46-/m1/s1

Standard InChI Key:  JVHGAAKZMCRLRS-OAZVRWERSA-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: 845.13

Molecular Weight (Monoisotopic): 844.5561

AlogP: 5.68

#Rotatable Bonds: 14

Polar Surface Area: 138.52

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 7.97

CX LogP: 5.41

CX LogD: 4.73

Aromatic Rings: 0

Heavy Atoms: 60

QED Weighted: 0.16

Np Likeness Score: 0.88

References

1. Fröhlich T, Çapcı Karagöz A, Reiter C, Tsogoeva SB..  (2016)  Artemisinin-Derived Dimers: Potent Antimalarial and Anticancer Agents.,  59  (16): [PMID:27010926] [10.1021/acs.jmedchem.5b01380]

Source

Source(1):

• Scientific Literature