1-[4-(2,9-Dichloro-5,5-dimethyl-6-oxo-pyrido[2,3-d][1]benzazepin-7-yl)phenyl]-3-[(tetrahydropyran-4-ylamino)methyl]azetidine-3-carboxylic acid

ID: ALA5192509

Chembl Id: CHEMBL5192509

PubChem CID: 168288732

Max Phase: Preclinical

Molecular Formula: C31H32Cl2N4O4

Molecular Weight: 595.53

Names and Identifiers

Canonical SMILES:  CC1(C)C(=O)N(c2ccc(N3CC(CNC4CCOCC4)(C(=O)O)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21

Standard InChI:  InChI=1S/C31H32Cl2N4O4/c1-30(2)27-25(13-20(33)15-34-27)24-8-3-19(32)14-26(24)37(28(30)38)23-6-4-22(5-7-23)36-17-31(18-36,29(39)40)16-35-21-9-11-41-12-10-21/h3-8,13-15,21,35H,9-12,16-18H2,1-2H3,(H,39,40)

Standard InChI Key:  RLWJAQOAGHDLCN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192509

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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: 595.53

Molecular Weight (Monoisotopic): 594.1801

AlogP: 5.67

#Rotatable Bonds: 6

Polar Surface Area: 95.00

Molecular Species: ZWITTERION

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.31

CX Basic pKa: 10.37

CX LogP: 2.41

CX LogD: 2.41

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: -0.42

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