ID: ALA5191156

Max Phase: Preclinical

Molecular Formula: C32H36Cl2N4O3

Molecular Weight: 595.57

Representations

Canonical SMILES:  COC1(CN(C)C2CCOCC2)CN(c2ccc(N3C(=O)C(C)(C)c4ncc(Cl)cc4-c4ccc(Cl)cc43)cc2)C1

Standard InChI:  InChI=1S/C32H36Cl2N4O3/c1-31(2)29-27(15-22(34)17-35-29)26-10-5-21(33)16-28(26)38(30(31)39)25-8-6-24(7-9-25)37-19-32(20-37,40-4)18-36(3)23-11-13-41-14-12-23/h5-10,15-17,23H,11-14,18-20H2,1-4H3

Standard InChI Key:  OFDMNBAZVNXYLN-UHFFFAOYSA-N

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

Properties

Molecular Weight: 595.57

Molecular Weight (Monoisotopic): 594.2164

AlogP: 6.33

#Rotatable Bonds: 6

Polar Surface Area: 58.14

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.61

CX LogP: 5.57

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -0.54

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