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

ID: ALA4460609

Chembl Id: CHEMBL4460609

PubChem CID: 155527656

Max Phase: Preclinical

Molecular Formula: C28H38N2O5

Molecular Weight: 482.62

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H38N2O5/c1-29(18-19-9-10-24(32-2)25(13-19)33-3)22-7-6-8-23(17-22)30-12-11-20-14-26(34-4)27(35-5)15-21(20)16-28(30)31/h9-10,13-15,22-23H,6-8,11-12,16-18H2,1-5H3/t22-,23+/m1/s1

Standard InChI Key:  FHLFVKIFTWRZKF-PKTZIBPZSA-N

Alternative Forms

1. Parent:

   

   ALA4460609

   ---

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: 482.62

Molecular Weight (Monoisotopic): 482.2781

AlogP: 4.09

#Rotatable Bonds: 8

Polar Surface Area: 60.47

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.12

CX LogP: 3.43

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.56

Np Likeness Score: -0.16

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