ID: ALA102655

Max Phase: Preclinical

Molecular Formula: C12H14N2O

Molecular Weight: 202.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2oc(N3CCCCC3)nc2c1

Standard InChI:  InChI=1S/C12H14N2O/c1-4-8-14(9-5-1)12-13-10-6-2-3-7-11(10)15-12/h2-3,6-7H,1,4-5,8-9H2

Standard InChI Key:  ZSBQPJZYLMTSLO-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: 202.26

Molecular Weight (Monoisotopic): 202.1106

AlogP: 2.82

#Rotatable Bonds: 1

Polar Surface Area: 29.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.41

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: -1.36

References

1. Sato Y, Yamada M, Yoshida S, Soneda T, Ishikawa M, Nizato T, Suzuki K, Konno F..  (1998)  Benzoxazole derivatives as novel 5-HT3 receptor partial agonists in the gut.,  41  (16): [PMID:9685241] [10.1021/jm9801004]

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