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

ID: ALA4435019

Chembl Id: CHEMBL4435019

PubChem CID: 155511026

Max Phase: Preclinical

Molecular Formula: C23H31N3O4

Molecular Weight: 413.52

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H31N3O4/c1-11(2)13-9-14-15(27)10-16-22(4,5)7-6-8-23(16,17(14)19(29)18(13)28)21-26-25-20(30-21)12(3)24/h9,11-12,16,28-29H,6-8,10,24H2,1-5H3/t12-,16-,23+/m0/s1

Standard InChI Key:  VRURHKJEUMSMRO-KMYNHVJPSA-N

Alternative Forms

1. Parent:

   

   ALA4435019

   ---

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: 413.52

Molecular Weight (Monoisotopic): 413.2315

AlogP: 4.32

#Rotatable Bonds: 3

Polar Surface Area: 122.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.27

CX Basic pKa: 6.92

CX LogP: 2.84

CX LogD: 2.88

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: 1.34

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