ID: ALA3589041

Max Phase: Preclinical

Molecular Formula: C25H32N6O

Molecular Weight: 432.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCN)Cc1c[nH]nc1-c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C25H32N6O/c1-29(12-11-26)19-22-18-27-28-25(22)21-7-9-23(10-8-21)30-13-15-31(16-14-30)24(32)17-20-5-3-2-4-6-20/h2-10,18H,11-17,19,26H2,1H3,(H,27,28)

Standard InChI Key:  ORUDTJGTLCZELU-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: 432.57

Molecular Weight (Monoisotopic): 432.2638

AlogP: 2.36

#Rotatable Bonds: 8

Polar Surface Area: 81.49

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.39

CX LogP: 2.47

CX LogD: 0.50

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.62

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