1-((4aR,4bR,6aR,6bS,8aS,12aS,14aR,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)-3-(pyridin-3-ylmethyl)urea

ID: ALA4743307

PubChem CID: 162645675

Max Phase: Preclinical

Molecular Formula: C39H59N3O3

Molecular Weight: 617.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]2(NC(=O)NCc3cccnc3)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/C39H59N3O3/c1-33(2)17-19-39(42-32(43)41-24-26-10-9-21-40-23-26)20-18-37(7)27(28(39)22-33)11-12-30-35(5)15-14-31-36(6,25-44-34(3,4)45-31)29(35)13-16-38(30,37)8/h9-11,21,23,28-31H,12-20,22,24-25H2,1-8H3,(H2,41,42,43)/t28-,29+,30+,31-,35-,36-,37+,38+,39-/m0/s1

Standard InChI Key:  HFHRFLAZQIJTSD-KRAILMGQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4743307

   ---

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: 617.92

Molecular Weight (Monoisotopic): 617.4556

AlogP: 8.57

#Rotatable Bonds: 3

Polar Surface Area: 72.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.82

CX LogP: 6.40

CX LogD: 6.40

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.33

Np Likeness Score: 1.62

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