1-(8-Mesityl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine

ID: ALA1259098

PubChem CID: 49781681

Max Phase: Preclinical

Molecular Formula: C28H32N2S

Molecular Weight: 428.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)c(C)c1

Standard InChI:  InChI=1S/C28H32N2S/c1-19-15-20(2)28(21(3)16-19)23-9-10-27-24(17-23)25(30-13-11-29(4)12-14-30)18-22-7-5-6-8-26(22)31-27/h5-10,15-17,25H,11-14,18H2,1-4H3

Standard InChI Key:  XNFVTFMFMPGVGG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.2051   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4696    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579    1.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1259098

   1-(8-Mesityl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine

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: 428.65

Molecular Weight (Monoisotopic): 428.2286

AlogP: 6.27

#Rotatable Bonds: 2

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.24

CX LogP: 7.24

CX LogD: 6.34

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.29

References

1. Kristensen JL, Püschl A, Jensen M, Risgaard R, Christoffersen CT, Bang-Andersen B, Balle T..  (2010)  Exploring the neuroleptic substituent in octoclothepin: potential ligands for positron emission tomography with subnanomolar affinity for α(1)-adrenoceptors.,  53  (19): [PMID:20857909] [10.1021/jm100652h]

Source

Source(1):

• Scientific Literature