ID: ALA25735

Max Phase: Preclinical

Molecular Formula: C16H22N2O2

Molecular Weight: 274.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC1(c2ccc(N)cc2)CCC(=O)NC1=O

Standard InChI:  InChI=1S/C16H22N2O2/c1-2-3-4-10-16(11-9-14(19)18-15(16)20)12-5-7-13(17)8-6-12/h5-8H,2-4,9-11,17H2,1H3,(H,18,19,20)

Standard InChI Key:  VFLOMQQDKBQIOE-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: 274.36

Molecular Weight (Monoisotopic): 274.1681

AlogP: 2.52

#Rotatable Bonds: 5

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.69

CX Basic pKa: 4.27

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.49

Np Likeness Score: 0.36

References

1. Hartmann RW, Batzl C..  (1986)  Aromatase inhibitors. Synthesis and evaluation of mammary tumor inhibiting activity of 3-alkylated 3-(4-aminophenyl)piperidine-2,6-diones.,  29  (8): [PMID:3735304] [10.1021/jm00158a007]

2. Saha T, Makar S, Swetha R, Gutti G, Singh SK..  (2019)  Estrogen signaling: An emanating therapeutic target for breast cancer treatment.,  177  [PMID:31129450] [10.1016/j.ejmech.2019.05.023]

Source

Source(1):

• Scientific Literature