ID: ALA2004445

Max Phase: Preclinical

Molecular Formula: C25H24N4O2

Molecular Weight: 412.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)c2cc(NC(=O)NCc3ccccc3)ccc2n1C/C=C/c1ccccc1

Standard InChI:  InChI=1S/C25H24N4O2/c1-28-24(30)22-17-21(27-25(31)26-18-20-11-6-3-7-12-20)14-15-23(22)29(28)16-8-13-19-9-4-2-5-10-19/h2-15,17H,16,18H2,1H3,(H2,26,27,31)/b13-8+

Standard InChI Key:  LGTMVFXEMRKROM-MDWZMJQESA-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: 412.49

Molecular Weight (Monoisotopic): 412.1899

AlogP: 4.38

#Rotatable Bonds: 6

Polar Surface Area: 68.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays