ID: ALA3589038

Max Phase: Preclinical

Molecular Formula: C21H31F3N4O2

Molecular Weight: 428.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCCN(C)Cc1cn[nH]c1-c1cc(OC(CO)CC(C)C)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C21H31F3N4O2/c1-14(2)7-19(13-29)30-18-9-15(8-17(10-18)21(22,23)24)20-16(11-26-27-20)12-28(4)6-5-25-3/h8-11,14,19,25,29H,5-7,12-13H2,1-4H3,(H,26,27)

Standard InChI Key:  FYZDIUPNFFHKJM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 428.50

Molecular Weight (Monoisotopic): 428.2399

AlogP: 3.53

#Rotatable Bonds: 11

Polar Surface Area: 73.41

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.24

CX Basic pKa: 9.91

CX LogP: 2.89

CX LogD: 0.66

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -0.81

References

1. Mitchell LH, Drew AE, Ribich SA, Rioux N, Swinger KK, Jacques SL, Lingaraj T, Boriack-Sjodin PA, Waters NJ, Wigle TJ, Moradei O, Jin L, Riera T, Porter-Scott M, Moyer MP, Smith JJ, Chesworth R, Copeland RA..  (2015)  Aryl Pyrazoles as Potent Inhibitors of Arginine Methyltransferases: Identification of the First PRMT6 Tool Compound.,  6  (6): [PMID:26101569] [10.1021/acsmedchemlett.5b00071]

Source

Source(1):

• Scientific Literature