1-((9H-carbazol-4-yl)oxy)-3-(4-(2,5-dimethoxyphenyl)piperazin-1-yl)propan-2-ol

ID: ALA4471070

Chembl Id: CHEMBL4471070

PubChem CID: 155534921

Max Phase: Preclinical

Molecular Formula: C27H31N3O4

Molecular Weight: 461.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(N2CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC2)c1

Standard InChI:  InChI=1S/C27H31N3O4/c1-32-20-10-11-25(33-2)24(16-20)30-14-12-29(13-15-30)17-19(31)18-34-26-9-5-8-23-27(26)21-6-3-4-7-22(21)28-23/h3-11,16,19,28,31H,12-15,17-18H2,1-2H3

Standard InChI Key:  MGFCICXZUMXPGD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4471070

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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: 461.56

Molecular Weight (Monoisotopic): 461.2315

AlogP: 3.90

#Rotatable Bonds: 8

Polar Surface Area: 70.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.22

CX LogP: 3.74

CX LogD: 3.53

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.66

References

1. Xu W, Huang J, Shao B, Xu X, Jiang R, Yuan M..  (2016)  Design, synthesis, crystal structure, biological evaluation and molecular docking studies of carbazole-arylpiperazine derivatives.,  24  (21): [PMID:27663545] [10.1016/j.bmc.2016.09.010]

Source

Source(1):

• Scientific Literature