2,3,6-trimethoxyphenanthrene

ID: ALA381672

Chembl Id: CHEMBL381672

Cas Number: 56261-33-7

PubChem CID: 44406173

Max Phase: Preclinical

Molecular Formula: C17H16O3

Molecular Weight: 268.31

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2,3,6-Trimethoxyphenanthrene | 2,3,6-trimethoxyphenanthrene|56261-33-7|2,3,6-trimethoxy-phenanthrene|CHEMBL381672|DTXSID40658766

Canonical SMILES:  COc1ccc2ccc3cc(OC)c(OC)cc3c2c1

Standard InChI:  InChI=1S/C17H16O3/c1-18-13-7-6-11-4-5-12-8-16(19-2)17(20-3)10-15(12)14(11)9-13/h4-10H,1-3H3

Standard InChI Key:  KRHGIOVXTVCXSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA381672

   2,3,6-Trimethoxyphenanthrene

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

Calculated Properties

Molecular Weight: 268.31

Molecular Weight (Monoisotopic): 268.1099

AlogP: 4.02

#Rotatable Bonds: 3

Polar Surface Area: 27.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: 0.08

References

1. Banwell MG, Bezos A, Burns C, Kruszelnicki I, Parish CR, Su S, Sydnes MO..  (2006)  C8c-C15 monoseco-analogues of the phenanthroquinolizidine alkaloids julandine and cryptopleurine exhibiting potent anti-angiogenic properties.,  16  (1): [PMID:16236503] [10.1016/j.bmcl.2005.09.032]

Source

Source(1):

• Scientific Literature