ID: ALA4544587

Max Phase: Preclinical

Molecular Formula: C17H24N4O

Molecular Weight: 300.41

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C17H24N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h4-6,9-11,19H,3,7-8,12,18H2,1-2H3,(H,20,22)

Standard InChI Key:  ZXTYIIDDTFQCGV-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: 300.41

Molecular Weight (Monoisotopic): 300.1950

AlogP: 2.42

#Rotatable Bonds: 7

Polar Surface Area: 74.15

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.44

CX LogP: 1.78

CX LogD: -0.28

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -1.33

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