1-(5-(2-chlorophenyl)furan-2-yl)-N-((3-(pyrrolidin-1-yl)oxetan-3-yl)methyl)methanamine

ID: ALA5174078

Chembl Id: CHEMBL5174078

PubChem CID: 164886650

Max Phase: Preclinical

Molecular Formula: C19H23ClN2O2

Molecular Weight: 346.86

Names and Identifiers

Canonical SMILES:  Clc1ccccc1-c1ccc(CNCC2(N3CCCC3)COC2)o1

Standard InChI:  InChI=1S/C19H23ClN2O2/c20-17-6-2-1-5-16(17)18-8-7-15(24-18)11-21-12-19(13-23-14-19)22-9-3-4-10-22/h1-2,5-8,21H,3-4,9-14H2

Standard InChI Key:  QHNARTNMADDQGU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174078

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 346.86

Molecular Weight (Monoisotopic): 346.1448

AlogP: 3.55

#Rotatable Bonds: 6

Polar Surface Area: 37.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.46

CX LogP: 2.95

CX LogD: 1.86

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.87

Np Likeness Score: -1.11

References

1. Huff S, Kummetha IR, Zhang L, Wang L, Bray W, Yin J, Kelley V, Wang Y, Rana TM..  (2022)  Rational Design and Optimization of m⁶A-RNA Demethylase FTO Inhibitors as Anticancer Agents.,  65  (16.0): [PMID:35939803] [10.1021/acs.jmedchem.1c02075]

Source

Source(1):

• Scientific Literature