ID: ALA1770184

Max Phase: Preclinical

Molecular Formula: C16H16N2O4

Molecular Weight: 300.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCOc1ccc(CONC(=O)c2ccc[nH]2)cc1OC

Standard InChI:  InChI=1S/C16H16N2O4/c1-3-9-21-14-7-6-12(10-15(14)20-2)11-22-18-16(19)13-5-4-8-17-13/h1,4-8,10,17H,9,11H2,2H3,(H,18,19)

Standard InChI Key:  UMBNUQUZXGYVLJ-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: 300.31

Molecular Weight (Monoisotopic): 300.1110

AlogP: 1.90

#Rotatable Bonds: 7

Polar Surface Area: 72.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.33

CX Basic pKa:

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: -1.07

References

1. Wang MZ, Xu H, Liu TW, Feng Q, Yu SJ, Wang SH, Li ZM..  (2011)  Design, synthesis and antifungal activities of novel pyrrole alkaloid analogs.,  46  (5): [PMID:21356570] [10.1016/j.ejmech.2011.01.031]

Source

Source(1):

• Scientific Literature