ID: ALA5182497

Max Phase: Preclinical

Molecular Formula: C30H32Cl2N4O3

Molecular Weight: 567.52

Representations

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

Standard InChI:  InChI=1S/C30H32Cl2N4O3/c1-29(2)27-25(13-20(32)15-33-27)24-8-3-19(31)14-26(24)36(28(29)37)23-6-4-22(5-7-23)35-17-30(38,18-35)16-34-21-9-11-39-12-10-21/h3-8,13-15,21,34,38H,9-12,16-18H2,1-2H3

Standard InChI Key:  KXZYNHGVTXUZKN-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: 567.52

Molecular Weight (Monoisotopic): 566.1851

AlogP: 5.33

#Rotatable Bonds: 5

Polar Surface Area: 77.93

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.82

CX Basic pKa: 9.80

CX LogP: 4.54

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.43

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