ID: ALA5274400

Max Phase: Preclinical

Molecular Formula: C17H14O4

Molecular Weight: 282.30

Representations

Canonical SMILES:  CC(=O)CC1=Cc2cccc3c(C(C)=O)c(O)cc(c23)O1

Standard InChI:  InChI=1S/C17H14O4/c1-9(18)6-12-7-11-4-3-5-13-16(10(2)19)14(20)8-15(21-12)17(11)13/h3-5,7-8,20H,6H2,1-2H3

Standard InChI Key:  KYEOFPQMKKZNAJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 282.30

Molecular Weight (Monoisotopic): 282.0892

AlogP: 3.46

#Rotatable Bonds: 3

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.78

CX Basic pKa:

CX LogP: 2.60

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: 0.83

References

1. Sun L, Zhu H, Zhang L, Zhu Y, Ratnasekera D, Zhang C, Zhang Q..  (2023)  Aromatic Polyketides from the Mangrove-Derived Streptomyces sp. SCSIO 40069.,  86  (4): [PMID:36921263] [10.1021/acs.jnatprod.2c01169]

Source

Source(1):

• Scientific Literature