ID: ALA4244687

Max Phase: Preclinical

Molecular Formula: C17H15N3O2

Molecular Weight: 293.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(C3CC(c4ccncc4)=NO3)c[nH]c2c1

Standard InChI:  InChI=1S/C17H15N3O2/c1-21-12-2-3-13-14(10-19-16(13)8-12)17-9-15(20-22-17)11-4-6-18-7-5-11/h2-8,10,17,19H,9H2,1H3

Standard InChI Key:  DKLBKXQWZHGSHV-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: 293.33

Molecular Weight (Monoisotopic): 293.1164

AlogP: 3.44

#Rotatable Bonds: 3

Polar Surface Area: 59.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.86

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -0.47

References

1. Chaitanya MVSK, Reddy POV, Nikhil K, Kumar A, Shah K, Kumar D..  (2018)  Synthesis and anticancer activity studies of indolylisoxazoline analogues.,  28  (17): [PMID:30072225] [10.1016/j.bmcl.2018.07.035]

Source

Source(1):

• Scientific Literature