4-[[1-[4-(2,9-Dichloro-5,5-dimethyl-6-oxo-pyrido[2,3-d][1]benzazepin-7-yl)phenyl]-3-fluoro-azetidin-3-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid

ID: ALA5201635

Chembl Id: CHEMBL5201635

PubChem CID: 168291743

Max Phase: Preclinical

Molecular Formula: C34H35Cl2FN4O3

Molecular Weight: 637.58

Names and Identifiers

Canonical SMILES:  CC1(C)C(=O)N(c2ccc(N3CC(F)(CNC45CCC(C(=O)O)(CC4)CC5)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21

Standard InChI:  InChI=1S/C34H35Cl2FN4O3/c1-31(2)28-26(15-22(36)17-38-28)25-8-3-21(35)16-27(25)41(29(31)42)24-6-4-23(5-7-24)40-19-33(37,20-40)18-39-34-12-9-32(10-13-34,11-14-34)30(43)44/h3-8,15-17,39H,9-14,18-20H2,1-2H3,(H,43,44)

Standard InChI Key:  YRPOFZVFXCGGNK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201635

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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: 637.58

Molecular Weight (Monoisotopic): 636.2070

AlogP: 7.31

#Rotatable Bonds: 6

Polar Surface Area: 85.77

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.39

CX Basic pKa: 9.35

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.30

Np Likeness Score: -0.39

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