8-(2-Hydroxy-3-(4-phenylpiperazin-1-yl)propoxy)-7-methoxy-3-methylisochroman-4-one

ID: ALA4573703

Chembl Id: CHEMBL4573703

PubChem CID: 155563192

Max Phase: Preclinical

Molecular Formula: C24H30N2O5

Molecular Weight: 426.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1OCC(O)CN1CCN(c3ccccc3)CC1)COC(C)C2=O

Standard InChI:  InChI=1S/C24H30N2O5/c1-17-23(28)20-8-9-22(29-2)24(21(20)16-30-17)31-15-19(27)14-25-10-12-26(13-11-25)18-6-4-3-5-7-18/h3-9,17,19,27H,10-16H2,1-2H3

Standard InChI Key:  AGBIABPYFBNSSX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4573703

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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: 426.51

Molecular Weight (Monoisotopic): 426.2155

AlogP: 2.36

#Rotatable Bonds: 7

Polar Surface Area: 71.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.66

CX LogP: 2.49

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.73

Np Likeness Score: -0.44

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