2-(2-hydroxy-5-(2-(3-methoxyphenyl)acetamido)phenyl)isonicotinic acid

ID: ALA3775272

Chembl Id: CHEMBL3775272

PubChem CID: 135567042

Max Phase: Preclinical

Molecular Formula: C21H18N2O5

Molecular Weight: 378.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(CC(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)c1

Standard InChI:  InChI=1S/C21H18N2O5/c1-28-16-4-2-3-13(9-16)10-20(25)23-15-5-6-19(24)17(12-15)18-11-14(21(26)27)7-8-22-18/h2-9,11-12,24H,10H2,1H3,(H,23,25)(H,26,27)

Standard InChI Key:  QSWJSOQQNWMPME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775272

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 378.38

Molecular Weight (Monoisotopic): 378.1216

AlogP: 3.34

#Rotatable Bonds: 6

Polar Surface Area: 108.75

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.60

CX Basic pKa: 1.08

CX LogP: 3.06

CX LogD: -0.39

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -0.95

References

1. Korczynska M, Le DD, Younger N, Gregori-Puigjané E, Tumber A, Krojer T, Velupillai S, Gileadi C, Nowak RP, Iwasa E, Pollock SB, Ortiz Torres I, Oppermann U, Shoichet BK, Fujimori DG..  (2016)  Docking and Linking of Fragments To Discover Jumonji Histone Demethylase Inhibitors.,  59  (4): [PMID:26699912] [10.1021/acs.jmedchem.5b01527]

Source

Source(1):

• Scientific Literature