ID: ALA510049

Max Phase: Preclinical

Molecular Formula: C16H15NO5

Molecular Weight: 301.30

Molecule Type: Small molecule

Representations

Synonyms (1): Grandisine I
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc(O)c2c(=O)c3ccc(OC)c(O)c3n(C)c2c1

Standard InChI:  InChI=1S/C16H15NO5/c1-17-10-6-8(21-2)7-11(18)13(10)15(19)9-4-5-12(22-3)16(20)14(9)17/h4-7,18,20H,1-3H3

Standard InChI Key:  VPMIRWSZFAXDKP-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 301.30

Molecular Weight (Monoisotopic): 301.0950

AlogP: 2.12

#Rotatable Bonds: 2

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.78

CX Basic pKa:

CX LogP: 2.85

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: 0.97

References

1. Kawaii S, Tomono Y, Katase E, Ogawa K, Yano M, Takemura Y, Ju-ichi M, Ito C, Furukawa H..  (1999)  The antiproliferative effect of acridone alkaloids on several cancer cell lines.,  62  (4): [PMID:10217715] [10.1021/np980504z]

Source

Source(1):

• Scientific Literature