ID: ALA451706

Max Phase: Preclinical

Molecular Formula: C20H19NO5

Molecular Weight: 353.37

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  COc1c(O)ccc2c(=O)c3c(O)cc4c(c3n(C)c12)C=CC(C)(C)O4

Standard InChI:  InChI=1S/C20H19NO5/c1-20(2)8-7-10-14(26-20)9-13(23)15-16(10)21(3)17-11(18(15)24)5-6-12(22)19(17)25-4/h5-9,22-23H,1-4H3

Standard InChI Key:  DIDVBISMWJGFOF-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: 353.37

Molecular Weight (Monoisotopic): 353.1263

AlogP: 3.30

#Rotatable Bonds: 1

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: 8.34

CX Basic pKa:

CX LogP: 3.91

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: 2.32

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