ID: ALA2419195

Max Phase: Preclinical

Molecular Formula: C35H54N2O3

Molecular Weight: 550.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCNC(=O)C(C)(C)N(Cc1ccccc1)C(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C

Standard InChI:  InChI=1S/C35H54N2O3/c1-9-10-23-36-30(39)32(5,6)37(25-27-15-12-11-13-16-27)29(38)24-33(7)21-22-35(40-33)26(2)17-18-28-31(3,4)19-14-20-34(28,35)8/h11-13,15-17,28H,9-10,14,18-25H2,1-8H3,(H,36,39)/t28-,33-,34-,35+/m0/s1

Standard InChI Key:  GYRQUKTUARVSLN-HDLUQUBHSA-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: 550.83

Molecular Weight (Monoisotopic): 550.4134

AlogP: 7.59

#Rotatable Bonds: 9

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.97

CX LogD: 6.97

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: 0.96

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