2,9-Dichloro-7-[4-[3-methoxy-3-[(tetrahydropyran-4-ylamino)methyl]azetidin-1-yl]phenyl]-5,5-dimethyl-pyrido[2,3-d][1]benzazepin-6-one

ID: ALA5190633

Chembl Id: CHEMBL5190633

PubChem CID: 168280381

Max Phase: Preclinical

Molecular Formula: C31H34Cl2N4O3

Molecular Weight: 581.54

Names and Identifiers

Canonical SMILES:  COC1(CNC2CCOCC2)CN(c2ccc(N3C(=O)C(C)(C)c4ncc(Cl)cc4-c4ccc(Cl)cc43)cc2)C1

Standard InChI:  InChI=1S/C31H34Cl2N4O3/c1-30(2)28-26(14-21(33)16-34-28)25-9-4-20(32)15-27(25)37(29(30)38)24-7-5-23(6-8-24)36-18-31(19-36,39-3)17-35-22-10-12-40-13-11-22/h4-9,14-16,22,35H,10-13,17-19H2,1-3H3

Standard InChI Key:  BNYLPHVXEHZIPS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190633

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 581.54

Molecular Weight (Monoisotopic): 580.2008

AlogP: 5.99

#Rotatable Bonds: 6

Polar Surface Area: 66.93

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.74

CX LogP: 5.19

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.39

Np Likeness Score: -0.36

References

1. Arai Y, Kiyotsuka Y, Nagamochi M, Oyama K, Izumi M..  (2022)  Lead optimization of pyrido[2,3-d][1]benzazepin-6-one derivatives leading to the discovery of a potent, selective, and orally available human parathyroid hormone receptor 1 (hPTHR1) antagonist (DS69910557).,  64  [PMID:35487102] [10.1016/j.bmc.2022.116763]

Source

Source(1):

• Scientific Literature