2-((((S)-2-oxo-1-((R)-1-phenylethyl)pyrrolidin-3-yl)methylamino)methyl)isonicotinic acid

ID: ALA3780904

Chembl Id: CHEMBL3780904

PubChem CID: 127033166

Max Phase: Preclinical

Molecular Formula: C20H23N3O3

Molecular Weight: 353.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](c1ccccc1)N1CC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O

Standard InChI:  InChI=1S/C20H23N3O3/c1-14(15-5-3-2-4-6-15)23-10-8-17(19(23)24)12-21-13-18-11-16(20(25)26)7-9-22-18/h2-7,9,11,14,17,21H,8,10,12-13H2,1H3,(H,25,26)/t14-,17+/m1/s1

Standard InChI Key:  PBHPFRYXXULYJJ-PBHICJAKSA-N

Alternative Forms

1. Parent:

   

   ALA3780904

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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: 353.42

Molecular Weight (Monoisotopic): 353.1739

AlogP: 2.48

#Rotatable Bonds: 7

Polar Surface Area: 82.53

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.41

CX Basic pKa: 8.18

CX LogP: -0.85

CX LogD: -0.91

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -0.57

References

1. Abdel-Magid AF..  (2016)  Inhibition of Histone Demethylases Offers a Novel and Promising Approach for the Treatment of Cancer and Other Diseases.,  7  (2): [PMID:26985284] [10.1021/acsmedchemlett.5b00437]

Source

Source(1):

• Scientific Literature