NA

ID: ALA4475596

PubChem CID: 155537819

Max Phase: Preclinical

Molecular Formula: C33H54N2O4

Molecular Weight: 542.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OC(=O)N6CCN(C)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

Standard InChI:  InChI=1S/C33H54N2O4/c1-21-8-13-33(37-20-21)22(2)29-28(39-33)19-27-25-7-6-23-18-24(38-30(36)35-16-14-34(5)15-17-35)9-11-31(23,3)26(25)10-12-32(27,29)4/h21-29H,6-20H2,1-5H3/t21-,22+,23-,24+,25-,26+,27+,28+,29+,31+,32+,33-/m1/s1

Standard InChI Key:  ARRGVOPSJXLROQ-SPHMYPGRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475596

   ---

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: 542.81

Molecular Weight (Monoisotopic): 542.4084

AlogP: 6.19

#Rotatable Bonds: 1

Polar Surface Area: 51.24

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.89

CX LogP: 5.73

CX LogD: 5.62

Aromatic Rings: ┄

Heavy Atoms: 39

QED Weighted: 0.40

Np Likeness Score: 1.98

References

1. Zhang C, Wu Y, Li J, Yang GX, Su L, Huang Y, Wang R, Ma L..  (2019)  Synthesis and biological evaluation of 3-carbamate smilagenin derivatives as potential neuroprotective agents.,  29  (19): [PMID:31444084] [10.1016/j.bmcl.2019.08.026]

Source

Source(1):

• Scientific Literature