ID: ALA4647898

Max Phase: Preclinical

Molecular Formula: C28H30Cl2N4O2

Molecular Weight: 525.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)C(=O)N(c2ccc(NCCNC3CCOCC3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21

Standard InChI:  InChI=1S/C28H30Cl2N4O2/c1-28(2)26-24(15-19(30)17-33-26)23-8-3-18(29)16-25(23)34(27(28)35)22-6-4-20(5-7-22)31-11-12-32-21-9-13-36-14-10-21/h3-8,15-17,21,31-32H,9-14H2,1-2H3

Standard InChI Key:  WDUWMDCPYOHPHT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 525.48

Molecular Weight (Monoisotopic): 524.1746

AlogP: 6.19

#Rotatable Bonds: 6

Polar Surface Area: 66.49

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.72

CX LogP: 4.79

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -0.67

References

1. Arai Y, Kiyotsuka Y, Kagechika K, Nishi T, Inui M, Nagamochi M, Oyama K, Izumi M..  (2020)  Discovery of novel, potent, and orally bioavailable pyrido[2,3-d][1]benzazepin-6-one antagonists for parathyroid hormone receptor 1.,  28  (11): [PMID:32345459] [10.1016/j.bmc.2020.115524]

Source

Source(1):

• Scientific Literature