Elagolix

ID: ALA4593521

Chembl Id: CHEMBL4593521

PubChem CID: 155531714

Max Phase: Preclinical

Molecular Formula: C36H38F5N5O5

Molecular Weight: 715.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(N2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c4ccccc4)c3=O)CC2)c1F

Standard InChI:  InChI=1S/C36H38F5N5O5/c1-23-33(44-19-17-43(18-20-44)29-13-7-14-30(51-2)32(29)38)34(49)46(22-28(24-9-4-3-5-10-24)42-16-8-15-31(47)48)35(50)45(23)21-25-26(36(39,40)41)11-6-12-27(25)37/h3-7,9-14,28,42H,8,15-22H2,1-2H3,(H,47,48)/t28-/m0/s1

Standard InChI Key:  VUOPVHLJDJPKLD-NDEPHWFRSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA4593521

   ---

2. Parent:

   

   ALA4593521

   ---

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: 715.72

Molecular Weight (Monoisotopic): 715.2793

AlogP: 5.19

#Rotatable Bonds: 13

Polar Surface Area: 109.04

Molecular Species: ZWITTERION

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.86

CX Basic pKa: 9.04

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.14

Np Likeness Score: -0.89

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