ID: ALA4853561

Max Phase: Preclinical

Molecular Formula: C19H16O5

Molecular Weight: 324.33

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=CC(=O)[C@@H]2C3=C(CC[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O

Standard InChI:  InChI=1S/C19H16O5/c1-9-7-13(21)16-15-11(5-6-19(16,24)8-9)17(22)14-10(18(15)23)3-2-4-12(14)20/h2-4,7,16,20,24H,5-6,8H2,1H3/t16-,19+/m1/s1

Standard InChI Key:  URTQKYFPDHWPGU-APWZRJJASA-N

Molecule Features

Natural Product: Yes

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: 324.33

Molecular Weight (Monoisotopic): 324.0998

AlogP: 2.13

#Rotatable Bonds: 0

Polar Surface Area: 91.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.25

CX Basic pKa:

CX LogP: 2.22

CX LogD: 2.16

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: 1.81

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