ID: ALA282958

Max Phase: Preclinical

Molecular Formula: C13H15NO3

Molecular Weight: 233.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc([C@@H]2CC=CC[C@H]2[N+](=O)[O-])c1

Standard InChI:  InChI=1S/C13H15NO3/c1-17-11-6-4-5-10(9-11)12-7-2-3-8-13(12)14(15)16/h2-6,9,12-13H,7-8H2,1H3/t12-,13+/m0/s1

Standard InChI Key:  QCFZUMHDTALWNP-QWHCGFSZSA-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: 233.27

Molecular Weight (Monoisotopic): 233.1052

AlogP: 2.77

#Rotatable Bonds: 3

Polar Surface Area: 52.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.28

CX Basic pKa:

CX LogP: 2.81

CX LogD: 2.80

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.46

Np Likeness Score: -0.45

References

1. Young DH, Tice CM, Michelotti EL, Roemmele RC, Slawecki RA, Rubio FM, Rolling JA..  (2001)  Structure-activity relationships of phenylcyclohexene and biphenyl antitubulin compounds against plant and mammalian cells.,  11  (11): [PMID:11378362] [10.1016/s0960-894x(01)00246-3]

Source

Source(1):

• Scientific Literature