ID: ALA4749790

Max Phase: Preclinical

Molecular Formula: C30H32ClN3O5S

Molecular Weight: 582.12

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4Cl)cc3C3(CCN(C(C)=O)CC3)C2C)cc1

Standard InChI:  InChI=1S/C30H32ClN3O5S/c1-20-30(14-16-33(17-15-30)21(2)35)26-18-22(29(36)32-19-23-6-4-5-7-27(23)31)8-13-28(26)34(20)40(37,38)25-11-9-24(39-3)10-12-25/h4-13,18,20H,14-17,19H2,1-3H3,(H,32,36)

Standard InChI Key:  NSPKPBVUVFCVKY-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: 582.12

Molecular Weight (Monoisotopic): 581.1751

AlogP: 4.76

#Rotatable Bonds: 6

Polar Surface Area: 96.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.45

Np Likeness Score: -1.15

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]

2. 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]

3. 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