ID: ALA2234428

Max Phase: Preclinical

Molecular Formula: C12H15N3O

Molecular Weight: 217.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2oc(N3CCCNCC3)nc2c1

Standard InChI:  InChI=1S/C12H15N3O/c1-2-5-11-10(4-1)14-12(16-11)15-8-3-6-13-7-9-15/h1-2,4-5,13H,3,6-9H2

Standard InChI Key:  FFOBGQKLYQWHRP-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: 217.27

Molecular Weight (Monoisotopic): 217.1215

AlogP: 1.63

#Rotatable Bonds: 1

Polar Surface Area: 41.30

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.43

CX LogP: 1.64

CX LogD: -0.37

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -1.25

References

1. 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]

2. 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