ID: ALA4530642

Max Phase: Preclinical

Molecular Formula: C22H24Cl2N2O2

Molecular Weight: 419.35

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)C(C2CCCC2)C2=C(CCCC2=O)N1

Standard InChI:  InChI=1S/C22H24Cl2N2O2/c1-12-19(22(28)26-17-11-14(23)9-10-15(17)24)20(13-5-2-3-6-13)21-16(25-12)7-4-8-18(21)27/h9-11,13,20,25H,2-8H2,1H3,(H,26,28)

Standard InChI Key:  VYVLVKWKYPVYCT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 419.35

Molecular Weight (Monoisotopic): 418.1215

AlogP: 5.62

#Rotatable Bonds: 3

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.43

CX Basic pKa:

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.26

References

1. Ulven ER, Quon T, Sergeev E, Barki N, Brvar M, Hudson BD, Dutta P, Hansen AH, Bielefeldt LØ, Tobin AB, McKenzie CJ, Milligan G, Ulven T..  (2020)  Structure-Activity Relationship Studies of Tetrahydroquinolone Free Fatty Acid Receptor 3 Modulators.,  63  (7): [PMID:32141297] [10.1021/acs.jmedchem.9b02036]

Source

Source(1):

• Scientific Literature