ID: ALA5291324

Max Phase: Preclinical

Molecular Formula: C15H12O4

Molecular Weight: 256.26

Representations

Canonical SMILES:  CC(=O)c1c(O)cc2c3c(cccc13)C=C(CO)O2

Standard InChI:  InChI=1S/C15H12O4/c1-8(17)14-11-4-2-3-9-5-10(7-16)19-13(15(9)11)6-12(14)18/h2-6,16,18H,7H2,1H3

Standard InChI Key:  ORCGYGQTIDLLPC-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: 256.26

Molecular Weight (Monoisotopic): 256.0736

AlogP: 2.47

#Rotatable Bonds: 2

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.78

CX Basic pKa:

CX LogP: 1.87

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: 0.96

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