ID: ALA4451083

Max Phase: Preclinical

Molecular Formula: C26H23F3N2O4

Molecular Weight: 484.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(OC(F)(F)F)c3)ccc21

Standard InChI:  InChI=1S/C26H23F3N2O4/c1-30-22-12-11-20(18-9-5-10-19(16-18)35-26(27,28)29)21(15-17-7-3-2-4-8-17)23(22)24(33)31(25(30)34)13-6-14-32/h2-5,7-12,16,32H,6,13-15H2,1H3

Standard InChI Key:  XGQMAQHQMRPRKK-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: 484.47

Molecular Weight (Monoisotopic): 484.1610

AlogP: 4.24

#Rotatable Bonds: 7

Polar Surface Area: 73.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -0.70

References

1. Sharma S, Hopkins CR..  (2019)  Review of Transient Receptor Potential Canonical (TRPC5) Channel Modulators and Diseases.,  62  (17): [PMID:30943030] [10.1021/acs.jmedchem.8b01954]

2. Abdel-Magid AF..  (2016)  Potential Treatment for Neuropsychiatry Disorders with TRPC5 Modulators.,  7  (6): [PMID:27326323] [10.1021/acsmedchemlett.6b00182]

Source

Source(1):

• Scientific Literature