ID: ALA2259696

Max Phase: Preclinical

Molecular Formula: C24H36N2O4

Molecular Weight: 416.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(=O)oc2cc(OCC(=O)NCCCCCCCCCCCCN)ccc12

Standard InChI:  InChI=1S/C24H36N2O4/c1-19-16-24(28)30-22-17-20(12-13-21(19)22)29-18-23(27)26-15-11-9-7-5-3-2-4-6-8-10-14-25/h12-13,16-17H,2-11,14-15,18,25H2,1H3,(H,26,27)

Standard InChI Key:  QRALSGYJOBEZSK-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: 416.56

Molecular Weight (Monoisotopic): 416.2675

AlogP: 4.46

#Rotatable Bonds: 15

Polar Surface Area: 94.56

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.21

CX LogP: 4.16

CX LogD: 1.55

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: -0.48

References

1. Gupta S, Arora K, Tiwari V, Katiyar D, Tripathi R, Srivastava AK, Walter RD.  (2004)  INHIBITORS OF FILARIAL GAMMA-GLUTAMYL CYCLE ENZYMES AS POSSIBLE MACROFILARICIDAL AGENTS,  13  (8): [10.1007/s00044-004-0112-9]

Source

Source(1):

• Scientific Literature