(R)-1-[4-(Imidazo[1,2-a]pyridin-2-yl)phenoxy]-3-{4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl}propan-2-ol

ID: ALA4797980

PubChem CID: 162674732

Max Phase: Preclinical

Molecular Formula: C33H34N4O3

Molecular Weight: 534.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccc(-c4cn5ccccc5n4)cc3)CC2)cc1

Standard InChI:  InChI=1S/C33H34N4O3/c1-39-28-13-9-25(10-14-28)30-6-2-3-7-32(30)36-20-18-35(19-21-36)22-27(38)24-40-29-15-11-26(12-16-29)31-23-37-17-5-4-8-33(37)34-31/h2-17,23,27,38H,18-22,24H2,1H3/t27-/m1/s1

Standard InChI Key:  UMIUFZIZERXHBB-HHHXNRCGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4797980

   ---

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: 534.66

Molecular Weight (Monoisotopic): 534.2631

AlogP: 5.24

#Rotatable Bonds: 9

Polar Surface Area: 62.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.65

CX LogP: 5.25

CX LogD: 4.81

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -1.37

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