ID: ALA2288594

Max Phase: Preclinical

Molecular Formula: C15H19NO5

Molecular Weight: 293.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc([C@@H]2CC=CC[C@H]2[N+](=O)[O-])c(OC)c1OC

Standard InChI:  InChI=1S/C15H19NO5/c1-19-13-9-8-11(14(20-2)15(13)21-3)10-6-4-5-7-12(10)16(17)18/h4-5,8-10,12H,6-7H2,1-3H3/t10-,12+/m0/s1

Standard InChI Key:  IADWXJSJTYDJAJ-CMPLNLGQSA-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: 293.32

Molecular Weight (Monoisotopic): 293.1263

AlogP: 2.79

#Rotatable Bonds: 5

Polar Surface Area: 70.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.22

CX Basic pKa:

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.47

Np Likeness Score: 0.06

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]

2. 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]

3. 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