ID: ALA4574206

Max Phase: Preclinical

Molecular Formula: C21H30N2O4

Molecular Weight: 374.48

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C21H30N2O4/c1-11(2)13-10-12-6-7-14-20(3,4)8-5-9-21(14,18(26)23-19(22)27)15(12)17(25)16(13)24/h10-11,14,24-25H,5-9H2,1-4H3,(H3,22,23,26,27)/t14-,21+/m0/s1

Standard InChI Key:  RLETVSYSZCUZFD-LHSJRXKWSA-N

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

Properties

Molecular Weight: 374.48

Molecular Weight (Monoisotopic): 374.2206

AlogP: 3.43

#Rotatable Bonds: 2

Polar Surface Area: 112.65

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.47

CX Basic pKa:

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: 1.47

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