ID: ALA4782882

Max Phase: Preclinical

Molecular Formula: C28H27ClFN3O4S

Molecular Weight: 556.06

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)c1ccc(C(=O)NCc3ccccc3Cl)cc12

Standard InChI:  InChI=1S/C28H27ClFN3O4S/c1-19(34)32-14-12-28(13-15-32)18-33(38(36,37)23-9-7-22(30)8-10-23)26-11-6-20(16-24(26)28)27(35)31-17-21-4-2-3-5-25(21)29/h2-11,16H,12-15,17-18H2,1H3,(H,31,35)

Standard InChI Key:  LCPKEHKIGWUONV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 556.06

Molecular Weight (Monoisotopic): 555.1395

AlogP: 4.50

#Rotatable Bonds: 5

Polar Surface Area: 86.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.50

Np Likeness Score: -1.63

References

1. Panknin O,Wagenfeld A,Bone W,Bender E,Nowak-Reppel K,Fernández-Montalván AE,Nubbemeyer R,Bäurle S,Ring S,Schmees N,Prien O,Schäfer M,Friedrich C,Zollner TM,Steinmeyer A,Mueller T,Langer G.  (2020)  Discovery and Characterization of BAY 1214784, an Orally Available Spiroindoline Derivative Acting as a Potent and Selective Antagonist of the Human Gonadotropin-Releasing Hormone Receptor as Proven in a First-In-Human Study in Postmenopausal Women.,  63  (20): [PMID:32960053] [10.1021/acs.jmedchem.0c01076]

Source

Source(1):

• Scientific Literature