ID: ALA3299010

Max Phase: Preclinical

Molecular Formula: C19H18N2O3

Molecular Weight: 322.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1cccc2cccnc12)NC1=C(C(=O)O)CCCC1

Standard InChI:  InChI=1S/C19H18N2O3/c22-17(21-16-9-2-1-8-15(16)19(23)24)11-10-14-6-3-5-13-7-4-12-20-18(13)14/h3-7,10-12H,1-2,8-9H2,(H,21,22)(H,23,24)/b11-10+

Standard InChI Key:  XYFDSMNQTSNIQT-ZHACJKMWSA-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: 322.36

Molecular Weight (Monoisotopic): 322.1317

AlogP: 3.28

#Rotatable Bonds: 4

Polar Surface Area: 79.29

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.13

CX Basic pKa: 4.31

CX LogP: 1.56

CX LogD: -0.78

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -0.47

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