9-Methyl-4,5,6,9-tetrahydropyrrolo[2',3':3,4]cyclohepta[1,2-d]-[1,2]oxazole

ID: ALA4762140

PubChem CID: 155806803

Max Phase: Preclinical

Molecular Formula: C11H12N2O

Molecular Weight: 188.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ccc2c1-c1oncc1CCC2

Standard InChI:  InChI=1S/C11H12N2O/c1-13-6-5-8-3-2-4-9-7-12-14-11(9)10(8)13/h5-7H,2-4H2,1H3

Standard InChI Key:  VYVBFKREAORCOV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
    5.8068   -9.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -9.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -9.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413  -11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374  -11.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374  -11.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576  -10.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714  -10.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7689  -10.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952  -11.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887  -11.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528  -10.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226   -9.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432   -9.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  7  3  1  0
  8  1  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  8  9  1  0
 10  6  1  0
  7  8  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4762140

   ---

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: 188.23

Molecular Weight (Monoisotopic): 188.0950

AlogP: 2.17

#Rotatable Bonds: ┄

Polar Surface Area: 30.96

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.19

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.63

Np Likeness Score: -0.76

References

1. Spanò V,Rocca R,Barreca M,Giallombardo D,Montalbano A,Carbone A,Raimondi MV,Gaudio E,Bortolozzi R,Bai R,Tassone P,Alcaro S,Hamel E,Viola G,Bertoni F,Barraja P.  (2020)  Pyrrolo[2',3':3,4]cyclohepta[1,2-d][1,2]oxazoles, a New Class of Antimitotic Agents Active against Multiple Malignant Cell Types.,  63  (20.0): [PMID:32986419] [10.1021/acs.jmedchem.0c01315]

Source

Source(1):

• Scientific Literature