ID: ALA2419208

Max Phase: Preclinical

Molecular Formula: C22H36O2

Molecular Weight: 332.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(C/C=C/CO)O2

Standard InChI:  InChI=1S/C22H36O2/c1-17-9-10-18-19(2,3)11-8-13-21(18,5)22(17)15-14-20(4,24-22)12-6-7-16-23/h6-7,9,18,23H,8,10-16H2,1-5H3/b7-6+/t18-,20+,21-,22+/m0/s1

Standard InChI Key:  CEXQXWUJGBLQRC-WPYBIJRNSA-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: 332.53

Molecular Weight (Monoisotopic): 332.2715

AlogP: 5.42

#Rotatable Bonds: 3

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: 3.14

References

1. Reta GF, Chiaramello AI, García C, León LG, Martín VS, Padrón JM, Tonn CE, Donadel OJ..  (2013)  Derivatives of grindelic acid: from a non-active natural diterpene to synthetic antitumor derivatives.,  67  [PMID:23831507] [10.1016/j.ejmech.2013.06.013]

Source

Source(1):

• Scientific Literature