ID: ALA595250

Max Phase: Preclinical

Molecular Formula: C24H25N5O3

Molecular Weight: 431.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4ccccc4N4CCN(C)CC4)c3c2c1

Standard InChI:  InChI=1S/C24H25N5O3/c1-16-7-8-21-17(13-16)23-18(24(31)32-21)14-25-29(23)15-22(30)26-19-5-3-4-6-20(19)28-11-9-27(2)10-12-28/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,30)

Standard InChI Key:  MFMOPHUIDZZWJE-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: 431.50

Molecular Weight (Monoisotopic): 431.1957

AlogP: 2.84

#Rotatable Bonds: 4

Polar Surface Area: 83.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.01

CX Basic pKa: 7.66

CX LogP: 2.65

CX LogD: 2.20

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.67

References

1. Zhu PJ, Hobson JP, Southall N, Qiu C, Thomas CJ, Lu J, Inglese J, Zheng W, Leppla SH, Bugge TH, Austin CP, Liu S..  (2009)  Quantitative high-throughput screening identifies inhibitors of anthrax-induced cell death.,  17  (14): [PMID:19540764] [10.1016/j.bmc.2009.05.054]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays