(10H-Phenoxazin-10-yl)(4-(3-(N,N-dimethylamino)propoxy))benzamide

ID: ALA4742798

PubChem CID: 162646401

Max Phase: Preclinical

Molecular Formula: C24H24N2O3

Molecular Weight: 388.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCOc1ccc(C(=O)N2c3ccccc3Oc3ccccc32)cc1

Standard InChI:  InChI=1S/C24H24N2O3/c1-25(2)16-7-17-28-19-14-12-18(13-15-19)24(27)26-20-8-3-5-10-22(20)29-23-11-6-4-9-21(23)26/h3-6,8-15H,7,16-17H2,1-2H3

Standard InChI Key:  KVZBDHYSUJWKQP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   36.7350  -25.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7339  -26.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4419  -27.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1516  -26.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1488  -25.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4402  -25.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8600  -27.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5670  -26.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2754  -27.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9824  -26.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6908  -27.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0272  -25.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3196  -25.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0270  -24.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0363  -23.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.7423  -23.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7380  -24.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4419  -24.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1504  -24.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1507  -23.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4463  -23.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3234  -24.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3272  -23.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6168  -23.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9021  -23.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9023  -24.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6133  -24.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6921  -27.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3979  -26.7272    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
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  2  0
 12 14  1  0
 14 17  1  0
 14 22  1  0
 16 15  1  0
 15 23  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 11 28  1  0
 11 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4742798

   ---

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: 388.47

Molecular Weight (Monoisotopic): 388.1787

AlogP: 5.10

#Rotatable Bonds: 6

Polar Surface Area: 42.01

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.26

CX LogP: 4.04

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -0.75

References

1. Cardoso FC,Marliac MA,Geoffroy C,Schmit M,Bispat A,Lewis RJ,Tuck KL,Duggan PJ.  (2020)  The neuronal calcium ion channel activity of constrained analogues of MONIRO-1.,  28  (18): [PMID:32828422] [10.1016/j.bmc.2020.115655]

Source

Source(1):

• Scientific Literature