ID: ALA5284175

Max Phase: Preclinical

Molecular Formula: C23H21N3O2S2

Molecular Weight: 435.57

Representations

Canonical SMILES:  Cc1ccc([C@H]2[C@@]3(SC(=S)NC3=O)C3CCCN3[C@@]23C(=O)Nc2ccccc23)cc1

Standard InChI:  InChI=1S/C23H21N3O2S2/c1-13-8-10-14(11-9-13)18-22(15-5-2-3-6-16(15)24-19(22)27)26-12-4-7-17(26)23(18)20(28)25-21(29)30-23/h2-3,5-6,8-11,17-18H,4,7,12H2,1H3,(H,24,27)(H,25,28,29)/t17?,18-,22-,23+/m1/s1

Standard InChI Key:  PXFQYDIEGNCRAG-JPDJHPSGSA-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: 435.57

Molecular Weight (Monoisotopic): 435.1075

AlogP: 3.29

#Rotatable Bonds: 1

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.61

CX Basic pKa: 8.46

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.14

References

1. Brandão P, Marques C, Burke AJ, Pineiro M..  (2021)  The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules.,  211  [PMID:33421712] [10.1016/j.ejmech.2020.113102]

Source

Source(1):

• Scientific Literature