8-(3-(4-(2-Ethoxyphenyl)piperazin-1-yl)-2-hydroxypropoxy)-7-methoxy-3-methylisochroman-4-one

ID: ALA4457221

Chembl Id: CHEMBL4457221

PubChem CID: 155526180

Max Phase: Preclinical

Molecular Formula: C26H34N2O6

Molecular Weight: 470.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1N1CCN(CC(O)COc2c(OC)ccc3c2COC(C)C3=O)CC1

Standard InChI:  InChI=1S/C26H34N2O6/c1-4-32-23-8-6-5-7-22(23)28-13-11-27(12-14-28)15-19(29)16-34-26-21-17-33-18(2)25(30)20(21)9-10-24(26)31-3/h5-10,18-19,29H,4,11-17H2,1-3H3

Standard InChI Key:  BGRPUCGUHUNFKR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4457221

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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: 470.57

Molecular Weight (Monoisotopic): 470.2417

AlogP: 2.76

#Rotatable Bonds: 9

Polar Surface Area: 80.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.37

CX LogP: 2.69

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.60

Np Likeness Score: -0.52

References

1. Xie S, Li X, Yu H, Zhang P, Wang J, Wang C, Xu S, Wu Z, Liu J, Zhu Z, Xu J..  (2019)  Design, synthesis and biological evaluation of isochroman-4-one hybrids bearing piperazine moiety as antihypertensive agent candidates.,  27  (13): [PMID:31078380] [10.1016/j.bmc.2019.05.004]

Source

Source(1):

• Scientific Literature