ID: ALA5180345

Max Phase: Preclinical

Molecular Formula: C16H20N2O3

Molecular Weight: 288.35

Representations

Canonical SMILES:  CC(C)(CO)C1Nc2ccc([N+](=O)[O-])cc2C2C=CCC21

Standard InChI:  InChI=1S/C16H20N2O3/c1-16(2,9-19)15-12-5-3-4-11(12)13-8-10(18(20)21)6-7-14(13)17-15/h3-4,6-8,11-12,15,17,19H,5,9H2,1-2H3

Standard InChI Key:  CJRZFRLQNHKDCY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 288.35

Molecular Weight (Monoisotopic): 288.1474

AlogP: 3.07

#Rotatable Bonds: 3

Polar Surface Area: 75.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.09

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.51

Np Likeness Score: -0.33

References

1. Xie Y, Tian Y, Zhang Y, Zhang Z, Chen R, Li M, Tang J, Bian J, Li Z, Xu X..  (2022)  Overview of the development of selective androgen receptor modulators (SARMs) as pharmacological treatment for osteoporosis (1998-2021).,  230  [PMID:35063736] [10.1016/j.ejmech.2022.114119]

Source

Source(1):

• Scientific Literature