ID: ALA2037538

Max Phase: Preclinical

Molecular Formula: C27H32N2O4

Molecular Weight: 448.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCCCC3)c3ccccc23)cc1OC

Standard InChI:  InChI=1S/C27H32N2O4/c1-32-26-13-11-20(16-27(26)33-2)25(31)12-10-21-17-29(24-9-5-4-8-23(21)24)19-22(30)18-28-14-6-3-7-15-28/h4-5,8-13,16-17,22,30H,3,6-7,14-15,18-19H2,1-2H3/b12-10+

Standard InChI Key:  RBEYGDNZDJTZAR-ZRDIBKRKSA-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: 448.56

Molecular Weight (Monoisotopic): 448.2362

AlogP: 4.40

#Rotatable Bonds: 9

Polar Surface Area: 63.93

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.82

CX LogP: 4.14

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -0.78

References

1. Min J, Lin D, Zhang Q, Zhang J, Yu Z..  (2012)  Structure-based virtual screening of novel inhibitors of the uridyltransferase activity of Xanthomonas oryzae pv. oryzae GlmU.,  53  [PMID:22521370] [10.1016/j.ejmech.2012.03.051]

Source

Source(1):

• Scientific Literature