ID: ALA27896

Max Phase: Preclinical

Molecular Formula: C18H19N3O

Molecular Weight: 293.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(CN2CCN(c3nc4ccccc4o3)CC2)cc1

Standard InChI:  InChI=1S/C18H19N3O/c1-2-6-15(7-3-1)14-20-10-12-21(13-11-20)18-19-16-8-4-5-9-17(16)22-18/h1-9H,10-14H2

Standard InChI Key:  YAORDQFXLRHICI-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: 293.37

Molecular Weight (Monoisotopic): 293.1528

AlogP: 3.15

#Rotatable Bonds: 3

Polar Surface Area: 32.51

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: 7.59

CX LogP: 3.68

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.45

References

1. Monge A, Peña MC, Palop JA, Calderó JM, Roca J, García E, Romero G, del Río J, Lasheras B..  (1994)  Synthesis of 2-piperazinylbenzothiazole and 2-piperazinylbenzoxazole derivatives with 5-HT3 antagonist and 5-HT4 agonist properties.,  37  (9): [PMID:8176710] [10.1021/jm00035a012]

2. Murty MSR, Ram KR, Rao RV, Yadav JS, Rao JV, Cheriyan VT, Anto RJ.  (2011)  Synthesis and preliminary evaluation of 2-substituted-1,3-benzoxazole and 3-[(3-substituted)propyl]-1,3-benzoxazol-2(3H)-one derivatives as potent anticancer agents,  20  (5): [10.1007/s00044-010-9353-y]

3. Murty MSR, Ram KR, Rao RV, Yadav JS, Murty USN, Pranay Kumar K.  (2011)  CsFCelite catalyzed facile N-alkylation of 2(3H)-benzoxazolones and antimicrobial properties of 2-substituted benzoxazole and 3-substituted-2(3H)-benzoxazolone derivatives,  20  (5): [10.1007/s00044-010-9367-5]

Source

Source(1):

• Scientific Literature