1-methyl-4H,6H-benzo[e][1,2,4]triazolo[3,4-c][1,4]oxazepine

ID: ALA4587486

PubChem CID: 58923143

Max Phase: Preclinical

Molecular Formula: C11H11N3O

Molecular Weight: 201.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nnc2n1-c1ccccc1COC2

Standard InChI:  InChI=1S/C11H11N3O/c1-8-12-13-11-7-15-6-9-4-2-3-5-10(9)14(8)11/h2-5H,6-7H2,1H3

Standard InChI Key:  HEEIZXCFEVISIX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
   14.2582   -8.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2571   -8.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9699   -9.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6843   -8.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6812   -8.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9681   -7.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4520   -7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6929   -6.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2218   -6.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8356   -6.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3982   -6.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9914   -5.4465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1773   -5.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0811   -6.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3640   -6.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  1  1  0
  5  6  2  0
  6 10  1  0
  5  7  1  0
  7  8  1  0
 11  9  1  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4587486

   1-Methyl-4h,6h-[1,2,4]triazolo[4,3-A][4,1]benzoxazepine

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: 201.23

Molecular Weight (Monoisotopic): 201.0902

AlogP: 1.61

#Rotatable Bonds: ┄

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.83

CX LogP: 0.60

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.65

Np Likeness Score: -1.09

References

1. Mader P, Mendoza-Sanchez R, Iqbal A, Dong A, Dobrovetsky E, Corless VB, Liew SK, Houliston SR, De Freitas RF, Smil D, Sena CCD, Kennedy S, Diaz DB, Wu H, Dombrovski L, Allali-Hassani A, Min J, Schapira M, Vedadi M, Brown PJ, Santhakumar V, Yudin AK, Arrowsmith CH..  (2019)  Identification and characterization of the first fragment hits for SETDB1 Tudor domain.,  27  (17): [PMID:31327677] [10.1016/j.bmc.2019.07.020]

Source

Source(1):

• Scientific Literature