ID: ALA5189957

Max Phase: Preclinical

Molecular Formula: C33H36Cl2N4O4

Molecular Weight: 623.58

Representations

Canonical SMILES:  COC1(CN[C@H]2CC[C@@H](C(=O)O)CC2)CN(c2ccc(N3C(=O)C(C)(C)c4ncc(Cl)cc4-c4ccc(Cl)cc43)cc2)C1

Standard InChI:  InChI=1S/C33H36Cl2N4O4/c1-32(2)29-27(14-22(35)16-36-29)26-13-6-21(34)15-28(26)39(31(32)42)25-11-9-24(10-12-25)38-18-33(19-38,43-3)17-37-23-7-4-20(5-8-23)30(40)41/h6,9-16,20,23,37H,4-5,7-8,17-19H2,1-3H3,(H,40,41)/t20-,23+

Standard InChI Key:  VXBNWIFVISZVNZ-UHGJSFDGSA-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: 623.58

Molecular Weight (Monoisotopic): 622.2114

AlogP: 6.45

#Rotatable Bonds: 7

Polar Surface Area: 95.00

Molecular Species: ZWITTERION

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.10

CX Basic pKa: 10.02

CX LogP: 3.78

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.31

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