ID: ALA3297798

Max Phase: Preclinical

Molecular Formula: C17H16ClNO5

Molecular Weight: 349.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1cc2c(cc1Cl)OCO2)NC1=C(C(=O)O)CCCC1

Standard InChI:  InChI=1S/C17H16ClNO5/c18-12-8-15-14(23-9-24-15)7-10(12)5-6-16(20)19-13-4-2-1-3-11(13)17(21)22/h5-8H,1-4,9H2,(H,19,20)(H,21,22)/b6-5+

Standard InChI Key:  RKHQNGBJNLDKKL-AATRIKPKSA-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: 349.77

Molecular Weight (Monoisotopic): 349.0717

AlogP: 3.11

#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: 2.93

CX Basic pKa:

CX LogP: 2.68

CX LogD: -0.80

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: -0.24

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