ID: ALA2234426

Max Phase: Preclinical

Molecular Formula: C15H15N5O

Molecular Weight: 281.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1cnc(N2CCN(c3nc4ccccc4o3)CC2)nc1

Standard InChI:  InChI=1S/C15H15N5O/c1-2-5-13-12(4-1)18-15(21-13)20-10-8-19(9-11-20)14-16-6-3-7-17-14/h1-7H,8-11H2

Standard InChI Key:  QAZUNHZIXOFVAX-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: 281.32

Molecular Weight (Monoisotopic): 281.1277

AlogP: 1.94

#Rotatable Bonds: 2

Polar Surface Area: 58.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.21

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -1.61

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