ID: ALA5277537

Max Phase: Preclinical

Molecular Formula: C25H20O5

Molecular Weight: 400.43

Representations

Canonical SMILES:  Cc1c(O)c(C(=O)CCc2ccccc2)c2oc(=O)cc(-c3ccccc3)c2c1O

Standard InChI:  InChI=1S/C25H20O5/c1-15-23(28)21-18(17-10-6-3-7-11-17)14-20(27)30-25(21)22(24(15)29)19(26)13-12-16-8-4-2-5-9-16/h2-11,14,28-29H,12-13H2,1H3

Standard InChI Key:  LHGGPLKDYCXCEO-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 400.43

Molecular Weight (Monoisotopic): 400.1311

AlogP: 5.00

#Rotatable Bonds: 5

Polar Surface Area: 87.74

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.34

CX Basic pKa:

CX LogP: 5.61

CX LogD: 4.52

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: 0.96

References

1. Qin HL, Zhang ZW, Ravindar L, Rakesh KP..  (2020)  Antibacterial activities with the structure-activity relationship of coumarin derivatives.,  207  [PMID:32971428] [10.1016/j.ejmech.2020.112832]

Source

Source(1):

• Scientific Literature