(4aR,6aR,6bS,8aR,12aS,14aS,14bS)-methyl 11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylate

ID: ALA4472586

PubChem CID: 155536041

Max Phase: Preclinical

Molecular Formula: C31H41NO4

Molecular Weight: 491.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@]12CC[C@@H]3[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1CC(C)(C)CC2

Standard InChI:  InChI=1S/C31H41NO4/c1-27(2)12-13-31(26(35)36-7)11-8-19-24(20(31)16-27)21(33)14-23-29(19,5)10-9-22-28(3,4)25(34)18(17-32)15-30(22,23)6/h14-15,19-20,22,24H,8-13,16H2,1-7H3/t19-,20+,22+,24+,29+,30+,31-/m1/s1

Standard InChI Key:  KLWPDEWJFAAMFY-MKRNBIFASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4472586

   ---

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: 491.67

Molecular Weight (Monoisotopic): 491.3036

AlogP: 5.99

#Rotatable Bonds: 1

Polar Surface Area: 84.23

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: 2.14

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