ID: ALA4787856

Max Phase: Preclinical

Molecular Formula: C28H28FN3O4S

Molecular Weight: 521.61

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C28H28FN3O4S/c29-20-5-8-23(9-6-20)37(35,36)32-25-10-7-21(31-27(34)19-2-1-15-30-17-19)16-24(25)28(26(32)18-3-4-18)13-11-22(33)12-14-28/h1-2,5-10,15-18,22,26,33H,3-4,11-14H2,(H,31,34)

Standard InChI Key:  UNYHWSHRLTXSMI-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: 521.61

Molecular Weight (Monoisotopic): 521.1785

AlogP: 4.63

#Rotatable Bonds: 5

Polar Surface Area: 99.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.51

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.51

Np Likeness Score: -0.80

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