1-(2-aminoethyl)-3-((4aR,4bR,6aR,6bS,8aS,12aS,14bR,16aS)-2,2,4a,6a,6b,11,11,14b-octamethyl-4a,4b,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b,15,16,16a-icosahydro-4H-piceno[3,4-d][1,3]dioxin-8a-yl)urea

ID: ALA4763669

PubChem CID: 162661986

Max Phase: Preclinical

Molecular Formula: C35H59N3O3

Molecular Weight: 569.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]2(NC(=O)NCCN)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]6OC(C)(C)OC[C@@]6(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C35H59N3O3/c1-29(2)15-17-35(38-28(39)37-20-19-36)18-16-33(7)23(24(35)21-29)9-10-26-31(5)13-12-27-32(6,22-40-30(3,4)41-27)25(31)11-14-34(26,33)8/h9,24-27H,10-22,36H2,1-8H3,(H2,37,38,39)/t24-,25+,26+,27-,31-,32-,33+,34+,35-/m0/s1

Standard InChI Key:  OKUNAVCOTKYBJT-SPBBWKTASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4763669

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 569.88

Molecular Weight (Monoisotopic): 569.4556

AlogP: 6.93

#Rotatable Bonds: 3

Polar Surface Area: 85.61

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.16

CX LogP: 5.09

CX LogD: 3.35

Aromatic Rings: ┄

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: 2.13

References

1. Anderson, Orlagh, Beckett, Joseph, Briggs, Carla C., Natrass, Liam A., Cranston, Charles F., Wilkinson, Elizabeth J., Owen, Jack H., Mir Williams, Rhodri, Loukaidis, Angelos, Bouillon, Marc E., Pritchard, Deiniol, Lahmann, Martina, Baird, Mark S., Denny, Paul W..  (2020)  An investigation of the antileishmanial properties of semi-synthetic saponins,  11  (7): [PMID:33479679] [10.1039/d0md00123f]

Source

Source(1):

• Scientific Literature