1-((9H-carbazol-4-yl)oxy)-3-(4-(4-methoxyphenyl)piperazin-1-yl)propan-2-ol

ID: ALA4561614

Chembl Id: CHEMBL4561614

PubChem CID: 155559152

Max Phase: Preclinical

Molecular Formula: C26H29N3O3

Molecular Weight: 431.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N2CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1

Standard InChI:  InChI=1S/C26H29N3O3/c1-31-21-11-9-19(10-12-21)29-15-13-28(14-16-29)17-20(30)18-32-25-8-4-7-24-26(25)22-5-2-3-6-23(22)27-24/h2-12,20,27,30H,13-18H2,1H3

Standard InChI Key:  FSPXYUHQVJZGHG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4561614

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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: 431.54

Molecular Weight (Monoisotopic): 431.2209

AlogP: 3.89

#Rotatable Bonds: 7

Polar Surface Area: 60.96

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.56

CX LogP: 3.90

CX LogD: 3.52

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -0.73

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