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

ID: ALA4546323

Chembl Id: CHEMBL4546323

PubChem CID: 155552416

Max Phase: Preclinical

Molecular Formula: C27H27BrN2O4

Molecular Weight: 523.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C1=CC2=C(C(=O)C1=O)[C@@]1(c3nnc(-c4ccc(Br)cc4)o3)CCCC(C)(C)[C@@H]1CC2=O

Standard InChI:  InChI=1S/C27H27BrN2O4/c1-14(2)17-12-18-19(31)13-20-26(3,4)10-5-11-27(20,21(18)23(33)22(17)32)25-30-29-24(34-25)15-6-8-16(28)9-7-15/h6-9,12,14,20H,5,10-11,13H2,1-4H3/t20-,27+/m0/s1

Standard InChI Key:  WYLYTYURNKUTGR-CCLHPLFOSA-N

Alternative Forms

1. Parent:

   

   ALA4546323

   ---

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: 523.43

Molecular Weight (Monoisotopic): 522.1154

AlogP: 5.57

#Rotatable Bonds: 3

Polar Surface Area: 90.13

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.03

CX LogD: 6.03

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: 0.87

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