ID: ALA5079890

Max Phase: Preclinical

Molecular Formula: C15H14N4S

Molecular Weight: 282.37

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1cc(-c2ccccc2)cc(SCc2ncc[nH]2)n1

Standard InChI:  InChI=1S/C15H14N4S/c16-13-8-12(11-4-2-1-3-5-11)9-15(19-13)20-10-14-17-6-7-18-14/h1-9H,10H2,(H2,16,19)(H,17,18)

Standard InChI Key:  CLXNCLIBKISFPH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 282.37

Molecular Weight (Monoisotopic): 282.0939

AlogP: 3.35

#Rotatable Bonds: 4

Polar Surface Area: 67.59

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.72

CX Basic pKa: 6.34

CX LogP: 2.76

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: -1.13

References

1. Amelia T, van Veldhoven JPD, Falsini M, Liu R, Heitman LH, van Westen GJP, Segala E, Verdon G, Cheng RKY, Cooke RM, van der Es D, IJzerman AP..  (2021)  Crystal Structure and Subsequent Ligand Design of a Nonriboside Partial Agonist Bound to the Adenosine A_2A Receptor.,  64  (7.0): [PMID:33764785] [10.1021/acs.jmedchem.0c01856]

Source

Source(1):

• Scientific Literature