ID: ALA2419191

Max Phase: Preclinical

Molecular Formula: C35H54N2O3

Molecular Weight: 550.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)N(Cc1ccccc1)C(C)(C)C(=O)NC(C)(C)C)O2

Standard InChI:  InChI=1S/C35H54N2O3/c1-25-17-18-27-31(5,6)19-14-20-34(27,10)35(25)22-21-33(9,40-35)23-28(38)37(24-26-15-12-11-13-16-26)32(7,8)29(39)36-30(2,3)4/h11-13,15-17,27H,14,18-24H2,1-10H3,(H,36,39)/t27-,33-,34-,35+/m0/s1

Standard InChI Key:  ZIYNICMKVVNRNI-WPOGHTEWSA-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: 6

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: 6.70

CX LogD: 6.70

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.37

Np Likeness Score: 0.99

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