ID: ALA2325485

Max Phase: Preclinical

Molecular Formula: C24H29BrN4O2

Molecular Weight: 485.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(N2CNC(=O)C23CCN(C[C@H](C)NC(=O)c2ccc(Br)cc2)CC3)c1

Standard InChI:  InChI=1S/C24H29BrN4O2/c1-17-4-3-5-21(14-17)29-16-26-23(31)24(29)10-12-28(13-11-24)15-18(2)27-22(30)19-6-8-20(25)9-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,26,31)(H,27,30)/t18-/m0/s1

Standard InChI Key:  MCDNCMGVHBZICR-SFHVURJKSA-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: 485.43

Molecular Weight (Monoisotopic): 484.1474

AlogP: 3.30

#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: 11.87

CX Basic pKa: 8.09

CX LogP: 3.74

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.68

Np Likeness Score: -1.11

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