ID: ALA4217997

Max Phase: Preclinical

Molecular Formula: C12H8Cl3NO4

Molecular Weight: 336.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCc1c(C(=O)O)[nH]c2c(Cl)cc(Cl)c(Cl)c12

Standard InChI:  InChI=1S/C12H8Cl3NO4/c13-5-3-6(14)11-8(9(5)15)4(1-2-7(17)18)10(16-11)12(19)20/h3,16H,1-2H2,(H,17,18)(H,19,20)

Standard InChI Key:  KRHKTSQLQLRHIE-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: 336.56

Molecular Weight (Monoisotopic): 334.9519

AlogP: 3.84

#Rotatable Bonds: 4

Polar Surface Area: 90.39

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.29

CX Basic pKa:

CX LogP: 3.54

CX LogD: -3.15

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -0.20

References

1. Baqi Y, Pillaiyar T, Abdelrahman A, Kaufmann O, Alshaibani S, Rafehi M, Ghasimi S, Akkari R, Ritter K, Simon K, Spinrath A, Kostenis E, Zhao Q, Köse M, Namasivayam V, Müller CE..  (2018)  3-(2-Carboxyethyl)indole-2-carboxylic Acid Derivatives: Structural Requirements and Properties of Potent Agonists of the Orphan G Protein-Coupled Receptor GPR17.,  61  (18): [PMID:30048589] [10.1021/acs.jmedchem.7b01768]

Source

Source(1):

• Scientific Literature