ID: ALA3299114

Max Phase: Preclinical

Molecular Formula: C17H17NO5

Molecular Weight: 315.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc2c(c1)OCO2)NC1=C(C(=O)O)CCCC1

Standard InChI:  InChI=1S/C17H17NO5/c19-16(18-13-4-2-1-3-12(13)17(20)21)8-6-11-5-7-14-15(9-11)23-10-22-14/h5-9H,1-4,10H2,(H,18,19)(H,20,21)/b8-6+

Standard InChI Key:  NIINWNKEWRQTAV-SOFGYWHQSA-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: 315.33

Molecular Weight (Monoisotopic): 315.1107

AlogP: 2.46

#Rotatable Bonds: 4

Polar Surface Area: 84.86

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.11

CX Basic pKa:

CX LogP: 2.08

CX LogD: -1.38

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: 0.15

References

1. Bobileva O, Bokaldere R, Gailite V, Kaula I, Ikaunieks M, Duburs G, Petrovska R, Mandrika I, Klovins J, Loza E..  (2014)  Synthesis and evaluation of (E)-2-(acrylamido)cyclohex-1-enecarboxylic acid derivatives as HCA1, HCA2, and HCA3 receptor agonists.,  22  (14): [PMID:24864041] [10.1016/j.bmc.2014.05.011]

Source

Source(1):

• Scientific Literature