ID: ALA4208331

Max Phase: Preclinical

Molecular Formula: C27H32O6

Molecular Weight: 452.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(CCC)cc4)CC3[C@](C)(OC(C)=O)CC[C@@H]12

Standard InChI:  InChI=1S/C27H32O6/c1-6-7-18-8-10-19(11-9-18)26(30)31-22-14-21-23(16(22)3)24-20(15(2)25(29)32-24)12-13-27(21,5)33-17(4)28/h8-11,20-22,24H,2,6-7,12-14H2,1,3-5H3/t20-,21?,22-,24-,27+/m0/s1

Standard InChI Key:  AINHPYLGGCBFBD-DVAKBSPTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 452.55

Molecular Weight (Monoisotopic): 452.2199

AlogP: 4.71

#Rotatable Bonds: 5

Polar Surface Area: 78.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: 2.15

References

1. Chen H, Yang X, Yu Z, Cheng Z, Yuan H, Zhao Z, Wu G, Xie N, Yuan X, Sun Q, Zhang W..  (2018)  Synthesis and biological evaluation of α-santonin derivatives as anti-hepatoma agents.,  149  [PMID:29499490] [10.1016/j.ejmech.2018.02.073]

Source

Source(1):

• Scientific Literature