(4R)-N-[2-(dimethylamino)ethyl]-4-[(1''S,2''S,7''R,10''R,11''S,14''R,15''R,16''S)-16''-hydroxy-2'',4,15''-trimethyldispiro[cyclohexane-1,2'-[1,3,4,6]tetraoxane-5',5''-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-14''-yl]pentanamide

ID: ALA415665

PubChem CID: 23631638

Max Phase: Preclinical

Molecular Formula: C35H60N2O6

Molecular Weight: 604.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCC2(CC1)OOC1(CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCN(C)C)CC[C@@H]43)C1)OO2

Standard InChI:  InChI=1S/C35H60N2O6/c1-23-13-15-34(16-14-23)40-42-35(43-41-34)18-17-32(3)25(22-35)8-9-26-28-11-10-27(33(28,4)30(38)21-29(26)32)24(2)7-12-31(39)36-19-20-37(5)6/h23-30,38H,7-22H2,1-6H3,(H,36,39)/t23?,24-,25-,26+,27-,28+,29+,30+,32+,33-,34?,35?/m1/s1

Standard InChI Key:  UULKGBQIQAIXSZ-MIQKEFCNSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA415665

   CID 23631638

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

Calculated Properties

Molecular Weight: 604.87

Molecular Weight (Monoisotopic): 604.4451

AlogP: 6.22

#Rotatable Bonds: 7

Polar Surface Area: 89.49

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 6.19

CX LogD: 5.05

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.33

Np Likeness Score: 1.41

References

1. Terzić N, Opsenica D, Milić D, Tinant B, Smith KS, Milhous WK, Solaja BA..  (2007)  Deoxycholic acid-derived tetraoxane antimalarials and antiproliferatives(1).,  50  (21): [PMID:17887664] [10.1021/jm070684m]

2. Terzić N, Opsenica D, Milić D, Tinant B, Smith KS, Milhous WK, Solaja BA..  (2007)  Deoxycholic acid-derived tetraoxane antimalarials and antiproliferatives(1).,  50  (21): [PMID:17887664] [10.1021/jm070684m]

Source

Source(1):

• Scientific Literature