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

ID: ALA1253993

Chembl Id: CHEMBL1253993

PubChem CID: 11317275

Max Phase: Preclinical

Molecular Formula: C27H34N2O5

Molecular Weight: 466.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCN(C)C/C=C/CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC

Standard InChI:  InChI=1S/C27H34N2O5/c1-28(14-10-20-8-9-23(31-2)24(16-20)32-3)12-6-7-13-29-15-11-21-17-25(33-4)26(34-5)18-22(21)19-27(29)30/h6-9,11,15-18H,10,12-14,19H2,1-5H3/b7-6+

Standard InChI Key:  MNTPOTAUHGJRTD-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA1253993

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

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 466.58

Molecular Weight (Monoisotopic): 466.2468

AlogP: 3.81

#Rotatable Bonds: 11

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: 8.50

CX LogP: 3.31

CX LogD: 2.18

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: 0.18

References

1. Melchiorre M, Del Lungo M, Guandalini L, Martini E, Dei S, Manetti D, Scapecchi S, Teodori E, Sartiani L, Mugelli A, Cerbai E, Romanelli MN..  (2010)  Design, synthesis, and preliminary biological evaluation of new isoform-selective f-current blockers.,  53  (18): [PMID:20795648] [10.1021/jm1006758]

Source

Source(1):

• Scientific Literature