3-(5-((3,4-dimethoxyphenethyl)(methyl)amino)cyclohex-2-enyl)-7,8-dimethoxy-1H-benzo[d]azepin-2(3H)-one

ID: ALA4435474

Chembl Id: CHEMBL4435474

PubChem CID: 155511211

Max Phase: Preclinical

Molecular Formula: C29H36N2O5

Molecular Weight: 492.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CCN(C)[C@@H]2CC=C[C@H](N3C=Cc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC

Standard InChI:  InChI=1S/C29H36N2O5/c1-30(13-11-20-9-10-25(33-2)26(15-20)34-3)23-7-6-8-24(19-23)31-14-12-21-16-27(35-4)28(36-5)17-22(21)18-29(31)32/h6,8-10,12,14-17,23-24H,7,11,13,18-19H2,1-5H3/t23-,24+/m1/s1

Standard InChI Key:  SDXJEDVALBTNCS-RPWUZVMVSA-N

Alternative Forms

1. Parent:

   

   ALA4435474

   ---

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: 492.62

Molecular Weight (Monoisotopic): 492.2624

AlogP: 4.34

#Rotatable Bonds: 9

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: 9.63

CX LogP: 3.61

CX LogD: 1.40

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.49

Np Likeness Score: 0.35

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