ID: ALA4159247

Max Phase: Preclinical

Molecular Formula: C32H33F2N3O5

Molecular Weight: 577.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(-c2c(C)n(Cc3c(C)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F

Standard InChI:  InChI=1S/C32H33F2N3O5/c1-20-10-7-14-25(33)24(20)18-36-21(2)29(23-13-8-15-27(42-3)30(23)34)31(40)37(32(36)41)19-26(22-11-5-4-6-12-22)35-17-9-16-28(38)39/h4-8,10-15,26,35H,9,16-19H2,1-3H3,(H,38,39)/t26-/m0/s1

Standard InChI Key:  DSULJAVTIQEPAU-SANMLTNESA-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: 577.63

Molecular Weight (Monoisotopic): 577.2388

AlogP: 4.82

#Rotatable Bonds: 12

Polar Surface Area: 102.56

Molecular Species: ZWITTERION

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.86

CX Basic pKa: 9.04

CX LogP: 2.78

CX LogD: 2.77

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -0.71

References

1. Kim SM, Lee M, Lee SY, Lee SM, Kim EJ, Kim JS, Ann J, Lee J, Lee J..  (2018)  Synthesis and biological evaluation of 3-(2-aminoethyl) uracil derivatives as gonadotropin-releasing hormone (GnRH) receptor antagonists.,  145  [PMID:29335207] [10.1016/j.ejmech.2017.12.095]

Source

Source(1):

• Scientific Literature