(R)-3-((4-(3-(2-Amino-2-phenylethyl)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)piperazin-1-yl)methyl)-N-methylbenzamide

ID: ALA4473168

Chembl Id: CHEMBL4473168

PubChem CID: 67143397

Max Phase: Preclinical

Molecular Formula: C34H36F4N6O3

Molecular Weight: 652.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1

Standard InChI:  InChI=1S/C34H36F4N6O3/c1-22-30(42-16-14-41(15-17-42)19-23-8-6-11-25(18-23)31(45)40-2)32(46)44(21-29(39)24-9-4-3-5-10-24)33(47)43(22)20-26-27(34(36,37)38)12-7-13-28(26)35/h3-13,18,29H,14-17,19-21,39H2,1-2H3,(H,40,45)/t29-/m0/s1

Standard InChI Key:  IGJLBFJMLBTYFX-LJAQVGFWSA-N

Alternative Forms

1. Parent:

   

   ALA4473168

   3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-N-methylbenzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 652.69

Molecular Weight (Monoisotopic): 652.2785

AlogP: 3.91

#Rotatable Bonds: 9

Polar Surface Area: 105.60

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.50

CX LogP: 4.10

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.27

Np Likeness Score: -1.31

References

1. Kim SM, Lee M, Lee SY, Park E, Lee SM, Kim EJ, Han MY, Yoo T, Ann J, Yoon S, Lee J, Lee J..  (2016)  Discovery of an Orally Bioavailable Gonadotropin-Releasing Hormone Receptor Antagonist.,  59  (19): [PMID:27608177] [10.1021/acs.jmedchem.6b01071]

Source

Source(1):

• Scientific Literature