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

ID: ALA4587574

Chembl Id: CHEMBL4587574

PubChem CID: 155566374

Max Phase: Preclinical

Molecular Formula: C24H35N3O3

Molecular Weight: 413.56

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H35N3O3/c1-14(2)16-12-15-8-9-17-23(3,4)10-7-11-24(17,19(15)21(29)20(16)28)22-26-25-18(30-22)13-27(5)6/h12,14,17,28-29H,7-11,13H2,1-6H3/t17-,24+/m0/s1

Standard InChI Key:  QPYIPWZIVGZAGL-BXKMTCNYSA-N

Alternative Forms

1. Parent:

   

   ALA4587574

   ---

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: 413.56

Molecular Weight (Monoisotopic): 413.2678

AlogP: 4.72

#Rotatable Bonds: 4

Polar Surface Area: 82.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.70

CX Basic pKa: 6.31

CX LogP: 4.46

CX LogD: 4.42

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.71

Np Likeness Score: 0.98

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