ID: ALA1526062

Max Phase: Preclinical

Molecular Formula: C25H26N4O2

Molecular Weight: 414.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(N2CCN(C(=O)c3cc4c(O)nc5ccccc5c4n3C)CC2)c1C

Standard InChI:  InChI=1S/C25H26N4O2/c1-16-7-6-10-21(17(16)2)28-11-13-29(14-12-28)25(31)22-15-19-23(27(22)3)18-8-4-5-9-20(18)26-24(19)30/h4-10,15H,11-14H2,1-3H3,(H,26,30)

Standard InChI Key:  UUEDCLCRRCYJKD-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: 414.51

Molecular Weight (Monoisotopic): 414.2056

AlogP: 4.01

#Rotatable Bonds: 2

Polar Surface Area: 61.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.94

CX Basic pKa: 3.85

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays