(R)-4-(2-(3-(2,6-difluorobenzyl)-4-methyl-2,6-dioxo-5-(4-((5-(trifluoromethyl)furan-2-yl)methyl)piperazin-1-yl)-2,3-dihydropyrimidin-1(6H)-yl)-1-(3-fluoro-5-methylphenyl)ethylamino)butanoic acid phosphoric acid

ID: ALA4165166

PubChem CID: 145961640

Max Phase: Preclinical

Molecular Formula: C35H40F6N5O9P

Molecular Weight: 721.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(F)cc([C@H](Cn2c(=O)c(N3CCN(Cc4ccc(C(F)(F)F)o4)CC3)c(C)n(Cc3c(F)cccc3F)c2=O)NCCCC(=O)O)c1.O=P(O)(O)O

Standard InChI:  InChI=1S/C35H37F6N5O5.H3O4P/c1-21-15-23(17-24(36)16-21)29(42-10-4-7-31(47)48)20-46-33(49)32(22(2)45(34(46)50)19-26-27(37)5-3-6-28(26)38)44-13-11-43(12-14-44)18-25-8-9-30(51-25)35(39,40)41;1-5(2,3)4/h3,5-6,8-9,15-17,29,42H,4,7,10-14,18-20H2,1-2H3,(H,47,48);(H3,1,2,3,4)/t29-;/m0./s1

Standard InChI Key:  ZVUYJZYLXDQJEH-JMAPEOGHSA-N

Molfile:  

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M  END

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

Calculated Properties

Molecular Weight: 721.70

Molecular Weight (Monoisotopic): 721.2699

AlogP: 5.22

#Rotatable Bonds: 13

Polar Surface Area: 112.95

Molecular Species: ZWITTERION

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.61

CX Basic pKa: 8.80

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.14

Np Likeness Score: -1.07

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