ID: ALA4866414

Max Phase: Preclinical

Molecular Formula: C19H12O3

Molecular Weight: 288.30

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc2c3c(ccc2c1)C(=O)c1c(O)cccc1C3=O

Standard InChI:  InChI=1S/C19H12O3/c1-10-5-7-12-11(9-10)6-8-14-16(12)18(21)13-3-2-4-15(20)17(13)19(14)22/h2-9,20H,1H3

Standard InChI Key:  HKLFAVKJKXFROJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 288.30

Molecular Weight (Monoisotopic): 288.0786

AlogP: 3.63

#Rotatable Bonds: 0

Polar Surface Area: 54.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.22

CX Basic pKa:

CX LogP: 4.77

CX LogD: 4.71

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: 0.59

References

1. Saepua S, Kornsakulkarn J, Choowong W, Suriyachadkun C, Boonlarppradab C, Thongpanchang C..  (2021)  Antimicrobial and Cytotoxic Angucyclic Quinones from Actinomadura miaoliensis.,  84  (11.0): [PMID:34748348] [10.1021/acs.jnatprod.1c00232]

Source

Source(1):

• Scientific Literature