ID: ALA4539314

Max Phase: Preclinical

Molecular Formula: C17H21N3O2

Molecular Weight: 299.37

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCO)c1

Standard InChI:  InChI=1S/C17H21N3O2/c1-3-17(22)19-15-6-4-5-13(9-15)16-11-18-10-14(16)12-20(2)7-8-21/h3-6,9-11,18,21H,1,7-8,12H2,2H3,(H,19,22)

Standard InChI Key:  UVUZILRDAIQCNT-UHFFFAOYSA-N

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

Properties

Molecular Weight: 299.37

Molecular Weight (Monoisotopic): 299.1634

AlogP: 2.23

#Rotatable Bonds: 7

Polar Surface Area: 68.36

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.89

CX LogP: 1.95

CX LogD: 0.45

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -1.03

References

1. Shen Y, Li F, Szewczyk MM, Halabelian L, Park KS, Chau I, Dong A, Zeng H, Chen H, Meng F, Barsyte-Lovejoy D, Arrowsmith CH, Brown PJ, Liu J, Vedadi M, Jin J..  (2020)  Discovery of a First-in-Class Protein Arginine Methyltransferase 6 (PRMT6) Covalent Inhibitor.,  63  (10): [PMID:32367723] [10.1021/acs.jmedchem.0c00406]

Source

Source(1):

• Scientific Literature