ID: ALA5191139

Max Phase: Preclinical

Molecular Formula: C32H34Cl2N4O4

Molecular Weight: 609.55

Representations

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

Standard InChI:  InChI=1S/C32H34Cl2N4O4/c1-31(2)28-26(14-21(34)16-35-28)25-9-4-20(33)15-27(25)38(29(31)39)24-7-5-23(6-8-24)37-18-32(19-37,30(40)41-3)17-36-22-10-12-42-13-11-22/h4-9,14-16,22,36H,10-13,17-19H2,1-3H3

Standard InChI Key:  MLRKVGZJJBYRTA-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: 609.55

Molecular Weight (Monoisotopic): 608.1957

AlogP: 5.76

#Rotatable Bonds: 6

Polar Surface Area: 84.00

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.70

CX LogP: 5.03

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.36

Np Likeness Score: -0.38

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