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

ID: ALA4449749

Chembl Id: CHEMBL4449749

PubChem CID: 155520852

Max Phase: Preclinical

Molecular Formula: C30H40N2O5

Molecular Weight: 508.66

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H40N2O5/c1-31(14-7-8-21-11-12-26(34-2)27(16-21)35-3)24-9-6-10-25(20-24)32-15-13-22-17-28(36-4)29(37-5)18-23(22)19-30(32)33/h7-8,11-12,16-18,24-25H,6,9-10,13-15,19-20H2,1-5H3/b8-7+/t24-,25+/m1/s1

Standard InChI Key:  RDLFURQQHNVKNL-WFFBDVHWSA-N

Alternative Forms

1. Parent:

   

   ALA4449749

   ---

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: 508.66

Molecular Weight (Monoisotopic): 508.2937

AlogP: 4.60

#Rotatable Bonds: 9

Polar Surface Area: 60.47

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.22

CX LogP: 4.04

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.49

Np Likeness Score: 0.14

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