ID: ALA5289108

Max Phase: Preclinical

Molecular Formula: C23H19BrN4O2S

Molecular Weight: 495.40

Representations

Canonical SMILES:  COc1ccccc1-n1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1

Standard InChI:  InChI=1S/C23H19BrN4O2S/c1-30-20-10-6-5-9-19(20)28-22(16-7-3-2-4-8-16)26-27-23(28)31-15-21(29)25-18-13-11-17(24)12-14-18/h2-14H,15H2,1H3,(H,25,29)

Standard InChI Key:  UPOAQXLHGDPVCX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 495.40

Molecular Weight (Monoisotopic): 494.0412

AlogP: 5.44

#Rotatable Bonds: 7

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.59

CX Basic pKa: 0.94

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -2.18

References

1. Li J, Feng L, Liu L, Wang F, Ouyang L, Zhang L, Hu X, Wang G..  (2021)  Recent advances in the design and discovery of synthetic tyrosinase inhibitors.,  224  [PMID:34365131] [10.1016/j.ejmech.2021.113744]

Source

Source(1):

• Scientific Literature