ID: ALA2132401

Max Phase: Preclinical

Molecular Formula: C20H29N3O2

Molecular Weight: 343.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(CC)C(=O)N(C)c1c(C)nc2c(OCC=C(C)C)cccn12

Standard InChI:  InChI=1S/C20H29N3O2/c1-7-16(8-2)20(24)22(6)19-15(5)21-18-17(10-9-12-23(18)19)25-13-11-14(3)4/h9-12,16H,7-8,13H2,1-6H3

Standard InChI Key:  KEIAPPCJXMSHIV-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: 343.47

Molecular Weight (Monoisotopic): 343.2260

AlogP: 4.39

#Rotatable Bonds: 7

Polar Surface Area: 46.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.38

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -0.47

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays