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

ID: ALA4447309

Chembl Id: CHEMBL4447309

PubChem CID: 155518943

Max Phase: Preclinical

Molecular Formula: C21H29N3O3

Molecular Weight: 371.48

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H29N3O3/c1-11(2)13-10-12-6-7-14-20(3,4)8-5-9-21(14,15(12)17(26)16(13)25)18-23-24-19(22)27-18/h10-11,14,25-26H,5-9H2,1-4H3,(H2,22,24)/t14-,21+/m0/s1

Standard InChI Key:  OBTWNXPOBRZQLS-LHSJRXKWSA-N

Alternative Forms

1. Parent:

   

   ALA4447309

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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: 371.48

Molecular Weight (Monoisotopic): 371.2209

AlogP: 4.25

#Rotatable Bonds: 2

Polar Surface Area: 105.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.72

CX Basic pKa: ┄

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: 1.49

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