AG525E1

ID: ALA257156

Chembl Id: CHEMBL257156

PubChem CID: 46838854

Max Phase: Preclinical

Molecular Formula: C27H40Cl2N2O4

Molecular Weight: 454.61

Molecule Type: Small molecule

Names and Identifiers

Synonyms: AG525E1 | CHEMBL257156|AG525E1

Canonical SMILES:  COc1cc2c(cc1OC)[C@H](CCC[C@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2.Cl.Cl

Standard InChI:  InChI=1S/C27H38N2O4.2ClH/c1-28-12-10-18-14-24(30-3)26(32-5)16-20(18)22(28)8-7-9-23-21-17-27(33-6)25(31-4)15-19(21)11-13-29(23)2;;/h14-17,22-23H,7-13H2,1-6H3;2*1H/t22-,23-;;/m0../s1

Standard InChI Key:  ONUWCFFFUATGDI-YPSJUKSRSA-N

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: 454.61

Molecular Weight (Monoisotopic): 454.2832

AlogP: 4.65

#Rotatable Bonds: 8

Polar Surface Area: 43.40

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.55

CX LogP: 4.25

CX LogD: 2.64

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: 0.47

References

1. Graulich A, Lamy C, Alleva L, Dilly S, Chavatte P, Wouters J, Seutin V, Liégeois JF..  (2008)  Bis-tetrahydroisoquinoline derivatives: AG525E1, a new step in the search for non-quaternary non-peptidic small conductance Ca(2+)-activated K(+) channel blockers.,  18  (11): [PMID:18436444] [10.1016/j.bmcl.2008.03.069]

Source

Source(1):

• Scientific Literature