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

ID: ALA4476524

Chembl Id: CHEMBL4476524

PubChem CID: 155538147

Max Phase: Preclinical

Molecular Formula: C36H46N2O7

Molecular Weight: 618.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CN(Cc2ccc(OC)c(OC)c2)[C@@H]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC

Standard InChI:  InChI=1S/C36H46N2O7/c1-40-30-12-10-24(16-32(30)42-3)22-37(23-25-11-13-31(41-2)33(17-25)43-4)28-8-7-9-29(21-28)38-15-14-26-18-34(44-5)35(45-6)19-27(26)20-36(38)39/h10-13,16-19,28-29H,7-9,14-15,20-23H2,1-6H3/t28-,29+/m1/s1

Standard InChI Key:  LTNLXYQACFRPCT-WDYNHAJCSA-N

Alternative Forms

1. Parent:

   

   ALA4476524

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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: 618.77

Molecular Weight (Monoisotopic): 618.3305

AlogP: 5.68

#Rotatable Bonds: 12

Polar Surface Area: 78.93

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.60

CX LogP: 4.84

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.26

Np Likeness Score: -0.18

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