ID: ALA4873741

Max Phase: Preclinical

Molecular Formula: C19H14O4

Molecular Weight: 306.32

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(O)c2c(c1)CCC1=C2C(=O)c2cccc(O)c2C1=O

Standard InChI:  InChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-4,7-8,20-21H,5-6H2,1H3

Standard InChI Key:  VJZGWQSVLMTOPR-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: 306.32

Molecular Weight (Monoisotopic): 306.0892

AlogP: 3.19

#Rotatable Bonds: 0

Polar Surface Area: 74.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.06

CX Basic pKa:

CX LogP: 4.16

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: 1.21

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