22,26-imino-17,23-oxido-5alpha-jerv-6-oxo-3beta,14beta-diol-12alpha,13alpha-epoxy

ID: ALA3786249

PubChem CID: 127031861

Max Phase: Preclinical

Molecular Formula: C27H41NO5

Molecular Weight: 459.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN[C@H]2[C@@H](C)[C@@]3(CC[C@]4(O)[C@@H]5CC(=O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@]45O[C@]53C)O[C@@H]2C1

Standard InChI:  InChI=1S/C27H41NO5/c1-14-9-21-22(28-13-14)15(2)26(32-21)8-7-25(31)17-11-20(30)18-10-16(29)5-6-23(18,3)19(17)12-27(25)24(26,4)33-27/h14-19,21-22,28-29,31H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,21+,22-,23-,24-,25-,26+,27+/m0/s1

Standard InChI Key:  BAUZILLUIWQORT-FAULQYQOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3786249

   ---

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: 459.63

Molecular Weight (Monoisotopic): 459.2985

AlogP: 2.59

#Rotatable Bonds: ┄

Polar Surface Area: 91.32

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.37

CX Basic pKa: 9.90

CX LogP: 1.72

CX LogD: -0.71

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: 2.84

References

1. Li Y, Yili A, Li J, Muhamat A, Aisa HA..  (2016)  New isosteroidal alkaloids with tracheal relaxant effect from the bulbs of Fritillaria pallidiflora Schrenk.,  26  (8): [PMID:26965859] [10.1016/j.bmcl.2016.03.001]

Source

Source(1):

• Scientific Literature