ID: ALA4787577

Max Phase: Preclinical

Molecular Formula: C15H13FN2O3

Molecular Weight: 288.28

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(=O)N/N=C/c2ccc(O)c(F)c2)cc1

Standard InChI:  InChI=1S/C15H13FN2O3/c1-21-12-5-3-11(4-6-12)15(20)18-17-9-10-2-7-14(19)13(16)8-10/h2-9,19H,1H3,(H,18,20)/b17-9+

Standard InChI Key:  UTUMLMDJJBISLE-RQZCQDPDSA-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: 288.28

Molecular Weight (Monoisotopic): 288.0910

AlogP: 2.30

#Rotatable Bonds: 4

Polar Surface Area: 70.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.08

CX Basic pKa: 0.93

CX LogP: 2.64

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -1.37

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