ID: ALA3989311

Max Phase: Preclinical

Molecular Formula: C20H21N3O2S

Molecular Weight: 367.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N[C@@H](Cc2ccccc2)C(=O)O)c2c3c(sc2n1)CCCC3

Standard InChI:  InChI=1S/C20H21N3O2S/c1-12-21-18(17-14-9-5-6-10-16(14)26-19(17)22-12)23-15(20(24)25)11-13-7-3-2-4-8-13/h2-4,7-8,15H,5-6,9-11H2,1H3,(H,24,25)(H,21,22,23)/t15-/m0/s1

Standard InChI Key:  CXESIULSJQNFDL-HNNXBMFYSA-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: 367.47

Molecular Weight (Monoisotopic): 367.1354

AlogP: 3.99

#Rotatable Bonds: 5

Polar Surface Area: 75.11

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.10

CX Basic pKa: 5.20

CX LogP: 4.36

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.52

References

1. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

Source

Source(1):

• Gates Library compound collection