(+)-spiropachysine

ID: ALA456512

Chembl Id: CHEMBL456512

Cas Number: 19587-41-8

PubChem CID: 209254

Max Phase: Preclinical

Molecular Formula: C31H46N2O

Molecular Weight: 462.72

Molecule Type: Small molecule

Names and Identifiers

Synonyms: (+)-Spiropachysine | Spiropachysine|19587-41-8|CHEMBL456512|(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one|(1R,20'S)-20'-Dimethylamino-2-methylspiro[1H-isoindole-1,3'-[5alpha]pregnan]-3(2H)-one|(+)-Spiropachysine|DTXSID50941353|BDBM50412079|Spiro(1H-isoindole-1,3'-pregnan)-3(2H)-one, 20'-(dimethylamino)-2-methyl-, (3'-alpha,5'-alpha,20'S)-|NS00094291|17-[1-(DimShow More⌵

Canonical SMILES:  C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1C(=O)N5C)N(C)C

Standard InChI:  InChI=1S/C31H46N2O/c1-20(32(4)5)24-13-14-25-22-12-11-21-19-31(27-10-8-7-9-23(27)28(34)33(31)6)18-17-29(21,2)26(22)15-16-30(24,25)3/h7-10,20-22,24-26H,11-19H2,1-6H3/t20-,21-,22-,24+,25-,26-,29-,30+,31+/m0/s1

Standard InChI Key:  SLGWGPQWJRVPAD-PZOAWPBASA-N

Alternative Forms

1. Parent:

   

   ALA456512

   Spiropachysine

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: 462.72

Molecular Weight (Monoisotopic): 462.3610

AlogP: 6.58

#Rotatable Bonds: 2

Polar Surface Area: 23.55

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.30

CX LogP: 5.95

CX LogD: 3.15

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: 1.71

References

1. Chang LC, Bhat KP, Pisha E, Kennelly EJ, Fong HH, Pezzuto JM, Kinghorn AD..  (1998)  Activity-guided isolation of steroidal alkaloid antiestrogen-binding site inhibitors from Pachysandra procumbens.,  61  (10): [PMID:9784163] [10.1021/np980162x]

Source

Source(1):

• Scientific Literature