ID: ALA326772

Max Phase: Preclinical

Molecular Formula: C21H17NO3

Molecular Weight: 331.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21

Standard InChI:  InChI=1S/C21H17NO3/c1-14-9-11-16(12-10-14)20-21(24-15(2)23)18-7-5-13-22(18)17-6-3-4-8-19(17)25-20/h3-13H,1-2H3

Standard InChI Key:  SJEIIHOXPXOSSN-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: 331.37

Molecular Weight (Monoisotopic): 331.1208

AlogP: 4.57

#Rotatable Bonds: 2

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -0.16

References

1. Campiani G, Nacci V, Fiorini I, De Filippis MP, Garofalo A, Ciani SM, Greco G, Novellino E, Williams DC, Zisterer DM, Woods MJ, Mihai C, Manzoni C, Mennini T..  (1996)  Synthesis, biological activity, and SARs of pyrrolobenzoxazepine derivatives, a new class of specific "peripheral-type" benzodiazepine receptor ligands.,  39  (18): [PMID:8784441] [10.1021/jm960251b]

Source

Source(1):

• Scientific Literature