ID: ALA1700348

Max Phase: Preclinical

Molecular Formula: C18H21NO4

Molecular Weight: 315.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(=O)oc2cc(OCC(=O)NC3CCCCC3)ccc12

Standard InChI:  InChI=1S/C18H21NO4/c1-12-9-18(21)23-16-10-14(7-8-15(12)16)22-11-17(20)19-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,19,20)

Standard InChI Key:  CQVHUPDLLMJIQQ-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 315.37

Molecular Weight (Monoisotopic): 315.1471

AlogP: 2.93

#Rotatable Bonds: 4

Polar Surface Area: 68.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -0.90

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays