ID: ALA1818860

Max Phase: Preclinical

Molecular Formula: C19H20N2O3

Molecular Weight: 324.38

Molecule Type: Small molecule

Representations

Synonyms (1): 7-Methoxyheptaphylline Oxime
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(O)c(/C=N\O)cc12

Standard InChI:  InChI=1S/C19H20N2O3/c1-11(2)4-6-15-18-16(8-12(10-20-23)19(15)22)14-7-5-13(24-3)9-17(14)21-18/h4-5,7-10,21-23H,6H2,1-3H3/b20-10-

Standard InChI Key:  JBVPSEYNEQYJRY-JMIUGGIZSA-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: 324.38

Molecular Weight (Monoisotopic): 324.1474

AlogP: 4.35

#Rotatable Bonds: 4

Polar Surface Area: 77.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.54

CX Basic pKa: 2.29

CX LogP: 4.08

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.29

Np Likeness Score: 1.03

References

1. Thongthoom T, Promsuwan P, Yenjai C..  (2011)  Synthesis and cytotoxic activity of the heptaphylline and 7-methoxyheptaphylline series.,  46  (9): [PMID:21641693] [10.1016/j.ejmech.2011.05.041]

Source

Source(1):

• Scientific Literature