ID: ALA5171324

Max Phase: Preclinical

Molecular Formula: C33H35Cl2FN4O3

Molecular Weight: 625.57

Representations

Canonical SMILES:  CC1(C)C(=O)N(c2ccc(N3CC(F)(CN[C@H]4CC[C@@](C)(C(=O)O)CC4)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21

Standard InChI:  InChI=1S/C33H35Cl2FN4O3/c1-31(2)28-26(14-21(35)16-37-28)25-9-4-20(34)15-27(25)40(29(31)41)24-7-5-23(6-8-24)39-18-33(36,19-39)17-38-22-10-12-32(3,13-11-22)30(42)43/h4-9,14-16,22,38H,10-13,17-19H2,1-3H3,(H,42,43)/t22-,32+

Standard InChI Key:  RPGVQZUOYJYUAE-ZFMMCZPJSA-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: 625.57

Molecular Weight (Monoisotopic): 624.2070

AlogP: 7.16

#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: 4.46

CX Basic pKa: 9.15

CX LogP: 4.58

CX LogD: 4.57

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: -0.25

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