ID: ALA3310887

Max Phase: Preclinical

Molecular Formula: C20H16N2O3

Molecular Weight: 332.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NN=C(c1ccccc1O)c1ccccc1O)c1ccccc1

Standard InChI:  InChI=1S/C20H16N2O3/c23-17-12-6-4-10-15(17)19(16-11-5-7-13-18(16)24)21-22-20(25)14-8-2-1-3-9-14/h1-13,23-24H,(H,22,25)

Standard InChI Key:  MVJBEPLPPOMRIL-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: 332.36

Molecular Weight (Monoisotopic): 332.1161

AlogP: 3.28

#Rotatable Bonds: 4

Polar Surface Area: 81.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.31

CX Basic pKa: 0.64

CX LogP: 4.10

CX LogD: 4.05

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.51

Np Likeness Score: -0.64

References

1. Perperopoulou FD, Tsoungas PG, Thireou TN, Rinotas VE, Douni EK, Eliopoulos EE, Labrou NE, Clonis YD..  (2014)  2,2'-Dihydroxybenzophenones and their carbonyl N-analogues as inhibitor scaffolds for MDR-involved human glutathione transferase isoenzyme A1-1.,  22  (15): [PMID:25002233] [10.1016/j.bmc.2014.06.007]

2. Surana K, Chaudhary B, Diwaker M, Sharma S..  (2018)  Benzophenone: a ubiquitous scaffold in medicinal chemistry.,  9  (11): [PMID:30542530] [10.1039/C8MD00300A]

Source

Source(1):

• Scientific Literature