2-(4-((dimethylamino)methyl)phenethyl)-7-(4-fluorobenzyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one

ID: ALA4571110

Chembl Id: CHEMBL4571110

PubChem CID: 155562407

Max Phase: Preclinical

Molecular Formula: C25H28FN3O

Molecular Weight: 405.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CCN2CCn3cc(Cc4ccc(F)cc4)cc3C2=O)cc1

Standard InChI:  InChI=1S/C25H28FN3O/c1-27(2)17-21-5-3-19(4-6-21)11-12-28-13-14-29-18-22(16-24(29)25(28)30)15-20-7-9-23(26)10-8-20/h3-10,16,18H,11-15,17H2,1-2H3

Standard InChI Key:  HFBPXBNVSNGVGE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4571110

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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: 405.52

Molecular Weight (Monoisotopic): 405.2216

AlogP: 3.98

#Rotatable Bonds: 7

Polar Surface Area: 28.48

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.86

CX LogP: 4.51

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.02

References

1. Helal MA, Chittiboyina AG, Avery MA..  (2019)  Identification of a new small molecule chemotype of Melanin Concentrating Hormone Receptor-1 antagonists using pharmacophore-based virtual screening.,  29  (24): [PMID:31678007] [10.1016/j.bmcl.2019.126741]

Source

Source(1):

• Scientific Literature