ID: ALA29338

Max Phase: Preclinical

Molecular Formula: C18H26N2O2

Molecular Weight: 302.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC1(c2ccc(N)cc2)CCC(=O)NC1=O

Standard InChI:  InChI=1S/C18H26N2O2/c1-2-3-4-5-6-12-18(13-11-16(21)20-17(18)22)14-7-9-15(19)10-8-14/h7-10H,2-6,11-13,19H2,1H3,(H,20,21,22)

Standard InChI Key:  OSRMOQHQZPPFAZ-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: 302.42

Molecular Weight (Monoisotopic): 302.1994

AlogP: 3.30

#Rotatable Bonds: 7

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: 3.52

CX LogD: 3.52

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.46

Np Likeness Score: 0.37

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. PubChem BioAssay data set, 

3. 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(2):

• Scientific Literature
• PubChem BioAssays