ID: ALA3287936

Max Phase: Preclinical

Molecular Formula: C25H36N2O4

Molecular Weight: 428.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(OCCN5CCCCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O

Standard InChI:  InChI=1S/C25H36N2O4/c1-25-10-9-18-19(21(25)7-8-24(25)28)6-5-17-15-23(22(27(29)30)16-20(17)18)31-14-13-26-11-3-2-4-12-26/h15-16,18-19,21,24,28H,2-14H2,1H3/t18-,19+,21-,24-,25-/m0/s1

Standard InChI Key:  CBHRNUFGOXNKJE-ASDQOZNMSA-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: 428.57

Molecular Weight (Monoisotopic): 428.2675

AlogP: 4.68

#Rotatable Bonds: 5

Polar Surface Area: 75.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.25

CX LogP: 4.70

CX LogD: 3.79

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: 0.47

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