ID: ALA1709293

Max Phase: Preclinical

Molecular Formula: C24H29N5O2

Molecular Weight: 419.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(C4CCCCC4)c3nc12

Standard InChI:  InChI=1S/C24H29N5O2/c1-15-8-7-13-28-21(15)27-22-19(24(28)31)14-18(23(30)26-16-9-5-6-10-16)20(25)29(22)17-11-3-2-4-12-17/h7-8,13-14,16-17,25H,2-6,9-12H2,1H3,(H,26,30)

Standard InChI Key:  PMBBLHWSKNDLKJ-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: 419.53

Molecular Weight (Monoisotopic): 419.2321

AlogP: 3.61

#Rotatable Bonds: 3

Polar Surface Area: 92.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.09

CX LogP: 2.98

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -1.26

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays