N-(2,3-Dihydro-1H-inden-5-yl)-3,4,5-trihydroxybenzamide

ID: ALA4452033

Chembl Id: CHEMBL4452033

PubChem CID: 141729757

Max Phase: Preclinical

Molecular Formula: C16H15NO4

Molecular Weight: 285.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)CCC2)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C16H15NO4/c18-13-7-11(8-14(19)15(13)20)16(21)17-12-5-4-9-2-1-3-10(9)6-12/h4-8,18-20H,1-3H2,(H,17,21)

Standard InChI Key:  PZMFWVDTANZXBU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4452033

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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: 285.30

Molecular Weight (Monoisotopic): 285.1001

AlogP: 2.54

#Rotatable Bonds: 2

Polar Surface Area: 89.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.12

CX Basic pKa: ┄

CX LogP: 3.16

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: -0.57

References

1. Qiu Y, Xiao Z, Wang Y, Zhang D, Zhang W, Wang G, Chen W, Liang G, Li X, Zhang Y, Liu Z..  (2019)  Optimization and anti-inflammatory evaluation of methyl gallate derivatives as a myeloid differentiation protein 2 inhibitor.,  27  (20): [PMID:31466835] [10.1016/j.bmc.2019.115049]

Source

Source(1):

• Scientific Literature