ID: ALA4800460

Max Phase: Preclinical

Molecular Formula: C16H12O4

Molecular Weight: 268.27

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(-c2cc3ccc(O)cc3oc2=O)c1

Standard InChI:  InChI=1S/C16H12O4/c1-19-13-4-2-3-10(7-13)14-8-11-5-6-12(17)9-15(11)20-16(14)18/h2-9,17H,1H3

Standard InChI Key:  OUWCJEVIJWQBGU-UHFFFAOYSA-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: 268.27

Molecular Weight (Monoisotopic): 268.0736

AlogP: 3.17

#Rotatable Bonds: 2

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.28

CX Basic pKa:

CX LogP: 2.99

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: 0.21

References

1. Xiao Z,Chen D,Song S,van der Vlag R,van der Wouden PE,van Merkerk R,Cool RH,Hirsch AKH,Melgert BN,Quax WJ,Poelarends GJ,Dekker FJ.  (2020)  7-Hydroxycoumarins Are Affinity-Based Fluorescent Probes for Competitive Binding Studies of Macrophage Migration Inhibitory Factor.,  63  (20): [PMID:32940040] [10.1021/acs.jmedchem.0c01160]

Source

Source(1):

• Scientific Literature