6-{4-{4-[2-(4-Methoxyphenyl)phenyl]piperazin-1-yl}butoxy}-2-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one

ID: ALA4799274

PubChem CID: 162676611

Max Phase: Preclinical

Molecular Formula: C30H35N3O4

Molecular Weight: 501.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1

Standard InChI:  InChI=1S/C30H35N3O4/c1-22-30(34)31-27-21-25(13-14-29(27)37-22)36-20-6-5-15-32-16-18-33(19-17-32)28-8-4-3-7-26(28)23-9-11-24(35-2)12-10-23/h3-4,7-14,21-22H,5-6,15-20H2,1-2H3,(H,31,34)

Standard InChI Key:  YWHVBZKUIRBJHI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 13 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4799274

   ---

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: 501.63

Molecular Weight (Monoisotopic): 501.2628

AlogP: 5.06

#Rotatable Bonds: 9

Polar Surface Area: 63.27

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.34

CX Basic pKa: 8.51

CX LogP: 4.99

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -0.74

References

1. Lacivita E,Niso M,Stama ML,Arzuaga A,Altamura C,Costa L,Desaphy JF,Ragozzino ME,Ciranna L,Leopoldo M.  (2020)  Privileged scaffold-based design to identify a novel drug-like 5-HT receptor-preferring agonist to target Fragile X syndrome.,  199  [PMID:32442850] [10.1016/j.ejmech.2020.112395]

Source

Source(1):

• Scientific Literature