ID: ALA4552751

Max Phase: Preclinical

Molecular Formula: C21H20N2O3S

Molecular Weight: 380.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CC[C@H](C(=O)O)C4)cc3)sc2c1

Standard InChI:  InChI=1S/C21H20N2O3S/c1-12-2-9-17-18(10-12)27-20(23-17)13-5-7-16(8-6-13)22-19(24)14-3-4-15(11-14)21(25)26/h2,5-10,14-15H,3-4,11H2,1H3,(H,22,24)(H,25,26)/t14-,15+/m1/s1

Standard InChI Key:  OUAZWUKQRHZQNC-CABCVRRESA-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: 380.47

Molecular Weight (Monoisotopic): 380.1195

AlogP: 4.71

#Rotatable Bonds: 4

Polar Surface Area: 79.29

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.22

CX Basic pKa: 2.24

CX LogP: 4.69

CX LogD: 1.75

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -1.71

References

1. Qiu Y, Huang L, Fu J, Han C, Fang J, Liao P, Chen Z, Mo Y, Sun P, Liao D, Yang L, Wang J, Zhang Q, Liu J, Liu F, Liu T, Huang W, Yang H, Jiang R..  (2020)  TREK Channel Family Activator with a Well-Defined Structure-Activation Relationship for Pain and Neurogenic Inflammation.,  63  (7): [PMID:32162512] [10.1021/acs.jmedchem.9b02163]

Source

Source(1):

• Scientific Literature