ID: ALA4215113

Max Phase: Preclinical

Molecular Formula: C24H27Cl2N3O2

Molecular Weight: 460.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1C[C@@H](C(=O)N2CCN(C3CC3)c3ccccc32)N(Cc2cc(Cl)ccc2Cl)C1

Standard InChI:  InChI=1S/C24H27Cl2N3O2/c1-31-19-13-23(27(15-19)14-16-12-17(25)6-9-20(16)26)24(30)29-11-10-28(18-7-8-18)21-4-2-3-5-22(21)29/h2-6,9,12,18-19,23H,7-8,10-11,13-15H2,1H3/t19-,23-/m0/s1

Standard InChI Key:  YKEKXUZALGCYOY-CVDCTZTESA-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: 460.41

Molecular Weight (Monoisotopic): 459.1480

AlogP: 4.60

#Rotatable Bonds: 5

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.97

CX LogP: 4.41

CX LogD: 4.40

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -1.13

References

1. Chen T, Reich NW, Bell N, Finn PD, Rodriguez D, Kohler J, Kozuka K, He L, Spencer AG, Charmot D, Navre M, Carreras CW, Koo-McCoy S, Tabora J, Caldwell JS, Jacobs JW, Lewis JG..  (2018)  Design of Gut-Restricted Thiazolidine Agonists of G Protein-Coupled Bile Acid Receptor 1 (GPBAR1, TGR5).,  61  (17): [PMID:30141927] [10.1021/acs.jmedchem.8b00308]

Source

Source(1):

• Scientific Literature