ID: ALA2261352

Max Phase: Preclinical

Molecular Formula: C14H18N4O2

Molecular Weight: 274.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1

Standard InChI:  InChI=1S/C14H18N4O2/c15-14(20)18-12-9-2-1-3-10(13-16-6-7-17-13)8(9)4-5-11(12)19/h4-5,10,19H,1-3,6-7H2,(H,16,17)(H3,15,18,20)

Standard InChI Key:  APLBXNTUJJLJDD-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: 274.32

Molecular Weight (Monoisotopic): 274.1430

AlogP: 1.30

#Rotatable Bonds: 2

Polar Surface Area: 99.74

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.70

CX Basic pKa: 10.28

CX LogP: 0.36

CX LogD: -0.71

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.61

Np Likeness Score: 0.21

References

1. Carroll WA, Altenbach RJ, Buckner SA, Brioni JD, Brune ME, Kolasa T, Meyer MD, Sullivan JP.  (2004)  In Vitro and In Vivo Characterization of Alpha-1A Selective Agonists and Their Utility for Stress Incontience,  13  (3): [10.1007/s00044-004-0020-z]

Source

Source(1):

• Scientific Literature