ID: ALA4128371

Max Phase: Preclinical

Molecular Formula: C35H26BrN3O4S

Molecular Weight: 664.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C2CC(c3cc4ccccc4oc3=O)=NN2c2nc(-c3ccc(Br)cc3)cs2)ccc1OCc1ccccc1

Standard InChI:  InChI=1S/C35H26BrN3O4S/c1-41-33-18-24(13-16-32(33)42-20-22-7-3-2-4-8-22)30-19-28(27-17-25-9-5-6-10-31(25)43-34(27)40)38-39(30)35-37-29(21-44-35)23-11-14-26(36)15-12-23/h2-18,21,30H,19-20H2,1H3

Standard InChI Key:  CGHHYRNJZZWBPN-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: 664.58

Molecular Weight (Monoisotopic): 663.0827

AlogP: 8.62

#Rotatable Bonds: 8

Polar Surface Area: 77.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.74

CX LogP: 9.14

CX LogD: 9.14

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -0.98

References

1. Ibrar A, Shehzadi SA, Saeed F, Khan I..  (2018)  Developing hybrid molecule therapeutics for diverse enzyme inhibitory action: Active role of coumarin-based structural leads in drug discovery.,  26  (13): [PMID:30017112] [10.1016/j.bmc.2018.05.042]

2. Silva VLM, Elguero J, Silva AMS..  (2018)  Current progress on antioxidants incorporating the pyrazole core.,  156  [PMID:30015075] [10.1016/j.ejmech.2018.07.007]

3. 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