ID: ALA2325486

Max Phase: Preclinical

Molecular Formula: C23H26BrFN4O2

Molecular Weight: 489.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m1/s1

Standard InChI Key:  RFKXAYJUFUZBMA-MRXNPFEDSA-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: 489.39

Molecular Weight (Monoisotopic): 488.1223

AlogP: 3.14

#Rotatable Bonds: 5

Polar Surface Area: 64.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.46

CX Basic pKa: 8.02

CX LogP: 3.37

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.68

Np Likeness Score: -1.27

References

1. O'Reilly MC, Scott SA, Brown KA, Oguin TH, Thomas PG, Daniels JS, Morrison R, Brown HA, Lindsley CW..  (2013)  Development of dual PLD1/2 and PLD2 selective inhibitors from a common 1,3,8-Triazaspiro[4.5]decane Core: discovery of Ml298 and Ml299 that decrease invasive migration in U87-MG glioblastoma cells.,  56  (6): [PMID:23445448] [10.1021/jm301782e]

Source

Source(1):

• Scientific Literature