(4bR,8aS)-4b-(5-Acetyl-1,3,4-oxadiazol-2-yl)-2-isopropyl-8,8-dimethyl-5,6,7,8,8a,9-hexahydrophenanthrene-3,4,10-(4bH)-trione

ID: ALA4519472

Chembl Id: CHEMBL4519472

PubChem CID: 155541710

Max Phase: Preclinical

Molecular Formula: C23H26N2O5

Molecular Weight: 410.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1nnc([C@]23CCCC(C)(C)[C@@H]2CC(=O)C2=C3C(=O)C(=O)C(C(C)C)=C2)o1

Standard InChI:  InChI=1S/C23H26N2O5/c1-11(2)13-9-14-15(27)10-16-22(4,5)7-6-8-23(16,17(14)19(29)18(13)28)21-25-24-20(30-21)12(3)26/h9,11,16H,6-8,10H2,1-5H3/t16-,23+/m0/s1

Standard InChI Key:  SFLPAMLRGBKRND-QMHKHESXSA-N

Alternative Forms

1. Parent:

   

   ALA4519472

   ---

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: 410.47

Molecular Weight (Monoisotopic): 410.1842

AlogP: 3.34

#Rotatable Bonds: 3

Polar Surface Area: 107.20

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.32

CX Basic pKa: ┄

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: 1.32

References

1. Han S, Li X, Xia Y, Yu Z, Cai N, Malwal SR, Han X, Oldfield E, Zhang Y..  (2019)  Farnesyl Pyrophosphate Synthase as a Target for Drug Development: Discovery of Natural-Product-Derived Inhibitors and Their Activity in Pancreatic Cancer Cells.,  62  (23): [PMID:31725297] [10.1021/acs.jmedchem.9b01405]

Source

Source(1):

• Scientific Literature