ID: ALA3103363

Max Phase: Preclinical

Molecular Formula: C16H23N3O3

Molecular Weight: 305.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1

Standard InChI:  InChI=1S/C16H23N3O3/c1-21-15-4-2-14(3-5-15)17-6-8-18(9-7-17)16(20)19-10-12-22-13-11-19/h2-5H,6-13H2,1H3

Standard InChI Key:  LQTPRRLRTAQMEJ-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: 305.38

Molecular Weight (Monoisotopic): 305.1739

AlogP: 1.27

#Rotatable Bonds: 2

Polar Surface Area: 45.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.98

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -1.40

References

1. Flanagan JU, Atwell GJ, Heinrich DM, Brooke DG, Silva S, Rigoreau LJ, Trivier E, Turnbull AP, Raynham T, Jamieson SM, Denny WA..  (2014)  Morpholylureas are a new class of potent and selective inhibitors of the type 5 17-β-hydroxysteroid dehydrogenase (AKR1C3).,  22  (3): [PMID:24411201] [10.1016/j.bmc.2013.12.050]

Source

Source(1):

• Scientific Literature