6-((2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxamido)hexyl nitrate

ID: ALA4543157

PubChem CID: 155551787

Max Phase: Preclinical

Molecular Formula: C35H50N2O6

Molecular Weight: 594.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCCCCCO[N+](=O)[O-])CC[C@]3(C)CC[C@]12C

Standard InChI:  InChI=1S/C35H50N2O6/c1-23-24-11-12-27-33(4,25(24)21-26(38)29(23)39)16-18-35(6)28-22-32(3,14-13-31(28,2)15-17-34(27,35)5)30(40)36-19-9-7-8-10-20-43-37(41)42/h11-12,21,28,39H,7-10,13-20,22H2,1-6H3,(H,36,40)/t28-,31-,32-,33+,34-,35+/m1/s1

Standard InChI Key:  FUTOVEDTCIHPPS-GTKRWHGSSA-N

Molfile:  

 
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M  CHG  2  42   1  44  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4543157

   ---

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: 594.79

Molecular Weight (Monoisotopic): 594.3669

AlogP: 7.50

#Rotatable Bonds: 9

Polar Surface Area: 118.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.75

CX Basic pKa: 0.00

CX LogP: 6.22

CX LogD: 6.22

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.16

Np Likeness Score: 2.16

References

1. Li N, Xu M, Bao N, Shi W, Li Q, Zhang X, Sun J, Chen L..  (2018)  Discovery of novel NO-releasing celastrol derivatives with Hsp90 inhibition and cytotoxic activities.,  160  [PMID:30316059] [10.1016/j.ejmech.2018.10.013]

Source

Source(1):

• Scientific Literature