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

ID: ALA5183438

Chembl Id: CHEMBL5183438

PubChem CID: 168283337

Max Phase: Preclinical

Molecular Formula: C30H32Cl2N4O2

Molecular Weight: 551.52

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H32Cl2N4O2/c1-30(2)28-26(13-21(32)16-34-28)25-8-3-20(31)14-27(25)36(29(30)37)24-6-4-23(5-7-24)35-17-19(18-35)15-33-22-9-11-38-12-10-22/h3-8,13-14,16,19,22,33H,9-12,15,17-18H2,1-2H3

Standard InChI Key:  CNFLXTKKNVLRES-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5183438

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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: 551.52

Molecular Weight (Monoisotopic): 550.1902

AlogP: 6.22

#Rotatable Bonds: 5

Polar Surface Area: 57.70

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.37

CX LogP: 5.30

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.41

Np Likeness Score: -0.56

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