ID: ALA3287933

Max Phase: Preclinical

Molecular Formula: C22H32N2O4

Molecular Weight: 388.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCOc1cc2c(cc1[N+](=O)[O-])[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2

Standard InChI:  InChI=1S/C22H32N2O4/c1-22-9-8-15-16(18(22)6-7-21(22)25)5-4-14-12-20(28-11-10-23(2)3)19(24(26)27)13-17(14)15/h12-13,15-16,18,21,25H,4-11H2,1-3H3/t15-,16+,18-,21-,22-/m0/s1

Standard InChI Key:  KWNAVKGVTDFJCD-HIFDQRORSA-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: 388.51

Molecular Weight (Monoisotopic): 388.2362

AlogP: 3.75

#Rotatable Bonds: 5

Polar Surface Area: 75.84

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.60

CX LogP: 3.85

CX LogD: 2.63

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: 0.73

References

1. Bandyopadhyay D, Rivera G, Sanchez JL, Rivera J, Granados JC, Guerrero AM, Chang FM, Dearth RK, Short JD, Banik BK..  (2014)  Bismuth nitrate-induced novel nitration of estradiol: an entry to new anticancer agents.,  82  [PMID:24946145] [10.1016/j.ejmech.2014.06.010]

Source

Source(1):

• Scientific Literature