ID: ALA3747650

Max Phase: Preclinical

Molecular Formula: C22H30N2O7

Molecular Weight: 434.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)OC(=O)C12CC3CC(CC(OC(=O)c4cc(N(O)C5CCCO5)on4)(C3)C1)C2

Standard InChI:  InChI=1S/C22H30N2O7/c1-13(2)29-20(26)21-8-14-6-15(9-21)11-22(10-14,12-21)30-19(25)16-7-18(31-23-16)24(27)17-4-3-5-28-17/h7,13-15,17,27H,3-6,8-12H2,1-2H3

Standard InChI Key:  JDEOBSVVIRKKQI-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: 434.49

Molecular Weight (Monoisotopic): 434.2053

AlogP: 3.45

#Rotatable Bonds: 6

Polar Surface Area: 111.33

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.31

CX Basic pKa:

CX LogP: 3.31

CX LogD: 3.51

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -0.30

References

1. Averina EB, Vasilenko DA, Gracheva YA, Grishin YK, Radchenko EV, Burmistrov VV, Butov GM, Neganova ME, Serkova TP, Redkozubova OM, Shevtsova EF, Milaeva ER, Kuznetsova TS, Zefirov NS..  (2016)  Synthesis and biological evaluation of novel 5-hydroxylaminoisoxazole derivatives as lipoxygenase inhibitors and metabolism enhancing agents.,  24  (4): [PMID:26753816] [10.1016/j.bmc.2015.12.040]

Source

Source(1):

• Scientific Literature