11-(4-Methyl-piperazin-1-yl)-5-thia-4,10-diaza-dibenzo[a,d]cycloheptene

ID: ALA356076

Cas Number: 68745-07-3

PubChem CID: 10335576

Max Phase: Preclinical

Molecular Formula: C17H18N4S

Molecular Weight: 310.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2=Nc3ccccc3Sc3ncccc32)CC1

Standard InChI:  InChI=1S/C17H18N4S/c1-20-9-11-21(12-10-20)16-13-5-4-8-18-17(13)22-15-7-3-2-6-14(15)19-16/h2-8H,9-12H2,1H3

Standard InChI Key:  VJNQLNPFELPXCU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    6.1625   -5.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -6.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125   -6.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -7.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -7.8042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -5.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -6.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667   -7.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917   -3.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -7.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -4.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000   -5.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667   -3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625   -4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417   -2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -6.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -8.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -7.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -6.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -7.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -7.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  3  2  0
  5  4  1  0
  6  1  1  0
  7  2  1  0
  8  7  1  0
  9 14  1  0
 10  4  1  0
 11  6  1  0
 12  6  1  0
 13 11  1  0
 14 12  1  0
 15  3  1  0
 16  9  1  0
 17  7  2  0
 18  8  2  0
 19 20  1  0
 20 15  2  0
 21 22  2  0
 22 17  1  0
  9 13  1  0
  8  5  1  0
 10 19  2  0
 21 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA356076

   5-(4-Methylpiperazin-1-YL)pyrido[2,3-B][1,5]benzothiazepine

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: 310.43

Molecular Weight (Monoisotopic): 310.1252

AlogP: 2.87

#Rotatable Bonds: ┄

Polar Surface Area: 31.73

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.17

CX LogP: 2.92

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -1.00

References

1. Liégeois JF, Rogister FA, Bruhwyler J, Damas J, Nguyen TP, Inarejos MO, Chleide EM, Mercier MG, Delarge JE..  (1994)  Pyridobenzoxazepine and pyridobenzothiazepine derivatives as potential central nervous system agents: synthesis and neurochemical study.,  37  (4): [PMID:7907148] [10.1021/jm00030a011]

Source

Source(1):

• Scientific Literature