ID: ALA2235932

Max Phase: Preclinical

Molecular Formula: C14H17ClN2O3

Molecular Weight: 296.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1oc2ccc(Cl)cc2n1CCCN1CCOCC1

Standard InChI:  InChI=1S/C14H17ClN2O3/c15-11-2-3-13-12(10-11)17(14(18)20-13)5-1-4-16-6-8-19-9-7-16/h2-3,10H,1,4-9H2

Standard InChI Key:  DDXJPIGUWGPERP-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: 296.75

Molecular Weight (Monoisotopic): 296.0928

AlogP: 1.97

#Rotatable Bonds: 4

Polar Surface Area: 47.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.60

CX LogP: 1.66

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -1.98

References

1. 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]

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]

Source

Source(1):

• Scientific Literature