(4aR,10aS)-4a-(5-(4-Bromophenyl)-1,3,4-oxadiazol-2-yl)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,4a,10,10ahexahydrophenanthren-9(1H)-one

ID: ALA4514755

Chembl Id: CHEMBL4514755

PubChem CID: 155539437

Max Phase: Preclinical

Molecular Formula: C27H29BrN2O4

Molecular Weight: 525.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc(-c4ccc(Br)cc4)o3)CCCC(C)(C)[C@@H]1CC2=O

Standard InChI:  InChI=1S/C27H29BrN2O4/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/h6-9,12,14,20,32-33H,5,10-11,13H2,1-4H3/t20-,27+/m0/s1

Standard InChI Key:  NFTJKQBPBCXIEB-CCLHPLFOSA-N

Alternative Forms

1. Parent:

   

   ALA4514755

   ---

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: 525.44

Molecular Weight (Monoisotopic): 524.1311

AlogP: 6.73

#Rotatable Bonds: 3

Polar Surface Area: 96.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.24

CX Basic pKa: ┄

CX LogP: 6.09

CX LogD: 6.03

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: 0.93

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