cis-3-(3-{[2-(3,4-dimethoxyphenoxy)ethyl](methyl)amino}cyclohexyl)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one

ID: ALA4464995

Chembl Id: CHEMBL4464995

PubChem CID: 155530784

Max Phase: Preclinical

Molecular Formula: C29H40N2O6

Molecular Weight: 512.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(OCCN(C)[C@@H]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC

Standard InChI:  InChI=1S/C29H40N2O6/c1-30(13-14-37-24-9-10-25(33-2)28(19-24)36-5)22-7-6-8-23(18-22)31-12-11-20-15-26(34-3)27(35-4)16-21(20)17-29(31)32/h9-10,15-16,19,22-23H,6-8,11-14,17-18H2,1-5H3/t22-,23+/m1/s1

Standard InChI Key:  PFFINKCAMSGDJU-PKTZIBPZSA-N

Alternative Forms

1. Parent:

   

   ALA4464995

   ---

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

Calculated Properties

Molecular Weight: 512.65

Molecular Weight (Monoisotopic): 512.2886

AlogP: 3.97

#Rotatable Bonds: 10

Polar Surface Area: 69.70

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.33

CX LogP: 3.35

CX LogD: 1.43

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -0.20

References

1. Romanelli MN, Del Lungo M, Guandalini L, Zobeiri M, Gyökeres A, Árpádffy-Lovas T, Koncz I, Sartiani L, Bartolucci G, Dei S, Manetti D, Teodori E, Budde T, Cerbai E..  (2019)  EC18 as a Tool To Understand the Role of HCN4 Channels in Mediating Hyperpolarization-Activated Current in Tissues.,  10  (4): [PMID:30996800] [10.1021/acsmedchemlett.8b00587]

Source

Source(1):

• Scientific Literature