ID: ALA1080334

Max Phase: Preclinical

Molecular Formula: C26H26F3N5O

Molecular Weight: 481.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccc3ccccc23)c1

Standard InChI:  InChI=1S/C26H26F3N5O/c1-30-12-13-31-16-18-6-4-10-21(14-18)34-23(15-24(33-34)26(27,28)29)25(35)32-17-20-9-5-8-19-7-2-3-11-22(19)20/h2-11,14-15,30-31H,12-13,16-17H2,1H3,(H,32,35)

Standard InChI Key:  VODCHRGJIRFVGV-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: 481.52

Molecular Weight (Monoisotopic): 481.2089

AlogP: 4.28

#Rotatable Bonds: 9

Polar Surface Area: 70.98

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.67

CX Basic pKa: 9.61

CX LogP: 4.22

CX LogD: 2.01

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.30

References

1. Therrien E, Larouche G, Manku S, Allan M, Nguyen N, Styhler S, Robert MF, Goulet AC, Besterman JM, Nguyen H, Wahhab A..  (2009)  1,2-Diamines as inhibitors of co-activator associated arginine methyltransferase 1 (CARM1).,  19  (23): [PMID:19836951] [10.1016/j.bmcl.2009.09.110]

Source

Source(1):

• Scientific Literature