N-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-yl)-3,5-dihydroxybenzamide

ID: ALA4455933

Chembl Id: CHEMBL4455933

PubChem CID: 155524512

Max Phase: Preclinical

Molecular Formula: C20H22N2O5

Molecular Weight: 370.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(O)cc(O)c1

Standard InChI:  InChI=1S/C20H22N2O5/c23-16-8-14(9-17(24)10-16)20(25)21-15-3-5-22(6-4-15)11-13-1-2-18-19(7-13)27-12-26-18/h1-2,7-10,15,23-24H,3-6,11-12H2,(H,21,25)

Standard InChI Key:  GJHVNBSVGLNZAG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4455933

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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: 370.41

Molecular Weight (Monoisotopic): 370.1529

AlogP: 2.22

#Rotatable Bonds: 4

Polar Surface Area: 91.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.61

CX Basic pKa: 7.63

CX LogP: 1.54

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -0.72

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