ID: ALA1801021

Max Phase: Preclinical

Molecular Formula: C16H12O4

Molecular Weight: 268.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1-c1cc2ccc(O)cc2oc1=O

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

Standard InChI Key:  YOZYYWMSBIRAEG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

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: 7.27

CX Basic pKa:

CX LogP: 2.99

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: 0.43

References

1. Liu X, Chan CB, Jang SW, Pradoldej S, Huang J, He K, Phun LH, France S, Xiao G, Jia Y, Luo HR, Ye K..  (2010)  A synthetic 7,8-dihydroxyflavone derivative promotes neurogenesis and exhibits potent antidepressant effect.,  53  (23): [PMID:21073191] [10.1021/jm101206p]

2. 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