ID: ALA4755495

Max Phase: Preclinical

Molecular Formula: C18H19F3N4O2

Molecular Weight: 380.37

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(C(=O)O)nc(N2CCC(CNc3ccccc3C(F)(F)F)C2)n1

Standard InChI:  InChI=1S/C18H19F3N4O2/c1-11-8-15(16(26)27)24-17(23-11)25-7-6-12(10-25)9-22-14-5-3-2-4-13(14)18(19,20)21/h2-5,8,12,22H,6-7,9-10H2,1H3,(H,26,27)

Standard InChI Key:  QKBWDQQULMCFAX-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: 380.37

Molecular Weight (Monoisotopic): 380.1460

AlogP: 3.44

#Rotatable Bonds: 5

Polar Surface Area: 78.35

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.54

CX Basic pKa: 5.88

CX LogP: 1.65

CX LogD: 0.30

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.83

Np Likeness Score: -1.59

References

1. Cioffi CL,Muthuraman P,Raja A,Varadi A,Racz B,Petrukhin K.  (2020)  Discovery of Bispecific Antagonists of Retinol Binding Protein 4 That Stabilize Transthyretin Tetramers: Scaffolding Hopping, Optimization, and Preclinical Pharmacological Evaluation as a Potential Therapy for Two Common Age-Related Comorbidities.,  63  (19): [PMID:32878437] [10.1021/acs.jmedchem.0c00996]

Source

Source(1):

• Scientific Literature