(4bR,8aS)-2-Isopropyl-8,8-dimethyl-4b-(5-methyl-1,3,4-oxadiazol-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-3,4-diol

ID: ALA4554538

Chembl Id: CHEMBL4554538

PubChem CID: 155556226

Max Phase: Preclinical

Molecular Formula: C22H30N2O3

Molecular Weight: 370.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nnc([C@]23CCCC(C)(C)[C@@H]2CCc2cc(C(C)C)c(O)c(O)c23)o1

Standard InChI:  InChI=1S/C22H30N2O3/c1-12(2)15-11-14-7-8-16-21(4,5)9-6-10-22(16,17(14)19(26)18(15)25)20-24-23-13(3)27-20/h11-12,16,25-26H,6-10H2,1-5H3/t16-,22+/m0/s1

Standard InChI Key:  IVDBMLJJYGKQOM-KSFYIVLOSA-N

Alternative Forms

1. Parent:

   

   ALA4554538

   ---

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: 370.49

Molecular Weight (Monoisotopic): 370.2256

AlogP: 4.97

#Rotatable Bonds: 2

Polar Surface Area: 79.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.71

CX Basic pKa: ┄

CX LogP: 4.57

CX LogD: 4.56

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: 1.40

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