ID: ALA2227857

Max Phase: Preclinical

Molecular Formula: C26H26ClF3N4O2S

Molecular Weight: 551.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(N(C(=O)c2snnc2C)C(C(=O)NC2CCCCC2)c2ccc(C(F)(F)F)cc2)cc1Cl

Standard InChI:  InChI=1S/C26H26ClF3N4O2S/c1-15-8-13-20(14-21(15)27)34(25(36)23-16(2)32-33-37-23)22(24(35)31-19-6-4-3-5-7-19)17-9-11-18(12-10-17)26(28,29)30/h8-14,19,22H,3-7H2,1-2H3,(H,31,35)

Standard InChI Key:  ZMYGWECWPQMNPZ-UHFFFAOYSA-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: 551.03

Molecular Weight (Monoisotopic): 550.1417

AlogP: 6.66

#Rotatable Bonds: 6

Polar Surface Area: 75.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.85

CX Basic pKa:

CX LogP: 6.41

CX LogD: 6.41

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -2.02

References

1. Zuo X, Mi N, Fan Z, Zheng Q, Zhang H, Wang H, Yang Z..  (2010)  Synthesis of 4-methyl-1,2,3-thiadiazole derivatives via Ugi reaction and their biological activities.,  58  (5): [PMID:20000685] [10.1021/jf902863z]

Source

Source(1):

• Scientific Literature