(10H-Phenoxazin-10-yl)(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)methanone

ID: ALA4794579

PubChem CID: 162673953

Max Phase: Preclinical

Molecular Formula: C26H26N2O3

Molecular Weight: 414.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(OCCCN2CCCC2)cc1)N1c2ccccc2Oc2ccccc21

Standard InChI:  InChI=1S/C26H26N2O3/c29-26(20-12-14-21(15-13-20)30-19-7-18-27-16-5-6-17-27)28-22-8-1-3-10-24(22)31-25-11-4-2-9-23(25)28/h1-4,8-15H,5-7,16-19H2

Standard InChI Key:  GTRNJJUMVMBKFV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   35.2039   -1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4994   -0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3766   -2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3804   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6699   -0.9181    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:

   

   ALA4794579

   ---

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: 414.51

Molecular Weight (Monoisotopic): 414.1943

AlogP: 5.64

#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: 9.34

CX LogP: 4.44

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -0.91

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