SID46501215

ID: ALA2374166

PubChem CID: 90662030

Max Phase: Preclinical

Molecular Formula: C26H37NO5

Molecular Weight: 443.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1[C@@H](OC(C)=O)[C@]23C[C@@H]1[C@@H](OC(C)=O)CC2[C@]12C4C[C@H]3[C@@H]1N(CC)C[C@]4(C)CC[C@@H]2O

Standard InChI:  InChI=1S/C26H37NO5/c1-6-27-12-24(5)8-7-21(30)26-19(24)9-17(22(26)27)25-11-16(13(2)23(25)32-15(4)29)18(10-20(25)26)31-14(3)28/h16-23,30H,2,6-12H2,1,3-5H3/t16-,17-,18-,19?,20?,21-,22-,23+,24-,25-,26-/m0/s1

Standard InChI Key:  LBTGOQKCUJMQQK-QBBARXANSA-N

Molfile:  

     RDKit          2D

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 10 35  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA2374166

   [(1R,4S,5S,7R,8R,9R,10S,13R,16S)-7-acetyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] acetate

Molecule Features

Natural Product: Yes

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: 443.58

Molecular Weight (Monoisotopic): 443.2672

AlogP: 2.93

#Rotatable Bonds: 3

Polar Surface Area: 76.07

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.22

CX LogP: 1.41

CX LogD: -1.32

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: 3.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays