ID: ALA5193454

Max Phase: Preclinical

Molecular Formula: C30H29Cl2FN4O3

Molecular Weight: 583.49

Representations

Canonical SMILES:  CC1(C)C(=O)N(c2ccc(N3CC(F)(CN[C@H]4C[C@H](C(=O)O)C4)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21

Standard InChI:  InChI=1S/C30H29Cl2FN4O3/c1-29(2)26-24(11-19(32)13-34-26)23-8-3-18(31)12-25(23)37(28(29)40)22-6-4-21(5-7-22)36-15-30(33,16-36)14-35-20-9-17(10-20)27(38)39/h3-8,11-13,17,20,35H,9-10,14-16H2,1-2H3,(H,38,39)/t17-,20-

Standard InChI Key:  DVDOOJPUMCADJO-IRJFHVNHSA-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: 583.49

Molecular Weight (Monoisotopic): 582.1601

AlogP: 5.99

#Rotatable Bonds: 6

Polar Surface Area: 85.77

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.12

CX Basic pKa: 8.84

CX LogP: 3.13

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.37

Np Likeness Score: -0.46

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