ID: ALA452225

Max Phase: Preclinical

Molecular Formula: C21H21NO5

Molecular Weight: 367.40

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  COc1ccc2c(=O)c3c(O)cc4c(c3n(C)c2c1OC)C=CC(C)(C)O4

Standard InChI:  InChI=1S/C21H21NO5/c1-21(2)9-8-11-15(27-21)10-13(23)16-17(11)22(3)18-12(19(16)24)6-7-14(25-4)20(18)26-5/h6-10,23H,1-5H3

Standard InChI Key:  OBCBNXMEAJGWOD-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: 367.40

Molecular Weight (Monoisotopic): 367.1420

AlogP: 3.60

#Rotatable Bonds: 2

Polar Surface Area: 69.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.95

CX Basic pKa:

CX LogP: 4.05

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: 2.12

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