(4bR,8aS)-4b-(5-((S)-1-((Hydroxymethyl)amino)ethyl)-1,3,4-oxadiazol-2-yl)-2-isopropyl-8,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-3,4-diol

ID: ALA4546517

Chembl Id: CHEMBL4546517

PubChem CID: 155552492

Max Phase: Preclinical

Molecular Formula: C24H35N3O4

Molecular Weight: 429.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc([C@H](C)NCO)o3)CCCC(C)(C)[C@@H]1CC2

Standard InChI:  InChI=1S/C24H35N3O4/c1-13(2)16-11-15-7-8-17-23(4,5)9-6-10-24(17,18(15)20(30)19(16)29)22-27-26-21(31-22)14(3)25-12-28/h11,13-14,17,25,28-30H,6-10,12H2,1-5H3/t14-,17-,24+/m0/s1

Standard InChI Key:  RBPXDDKOZBAQRF-ZSCHSRKISA-N

Alternative Forms

1. Parent:

   

   ALA4546517

   ---

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: 429.56

Molecular Weight (Monoisotopic): 429.2628

AlogP: 4.26

#Rotatable Bonds: 5

Polar Surface Area: 111.64

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.70

CX Basic pKa: 6.26

CX LogP: 4.06

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: 1.22

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