ID: ALA4757424

Max Phase: Preclinical

Molecular Formula: C29H27F4N3O4S

Molecular Weight: 589.61

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1

Standard InChI:  InChI=1S/C29H27F4N3O4S/c30-20-5-8-22(9-6-20)41(39,40)36-24-10-7-21(35-26(37)19-2-1-15-34-17-19)16-23(24)27(25(36)18-3-4-18)11-13-28(38,14-12-27)29(31,32)33/h1-2,5-10,15-18,25,38H,3-4,11-14H2,(H,35,37)

Standard InChI Key:  ZBTKUCKWUZDEHZ-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: 589.61

Molecular Weight (Monoisotopic): 589.1658

AlogP: 5.57

#Rotatable Bonds: 5

Polar Surface Area: 99.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.25

CX Basic pKa: 3.51

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: -0.79

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