ID: ALA5208506

Max Phase: Preclinical

Molecular Formula: C15H13N5O2S

Molecular Weight: 327.37

Representations

Canonical SMILES:  CCCn1c(=O)[nH]c2nc(-c3cccc(N=C=S)c3)[nH]c2c1=O

Standard InChI:  InChI=1S/C15H13N5O2S/c1-2-6-20-14(21)11-13(19-15(20)22)18-12(17-11)9-4-3-5-10(7-9)16-8-23/h3-5,7H,2,6H2,1H3,(H,17,18)(H,19,22)

Standard InChI Key:  ZSFCIKCVGRJBFS-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: 327.37

Molecular Weight (Monoisotopic): 327.0790

AlogP: 2.22

#Rotatable Bonds: 4

Polar Surface Area: 95.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.21

CX Basic pKa:

CX LogP: 3.94

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.14

References

1. Beerkens BLH, Wang X, Avgeropoulou M, Adistia LN, van Veldhoven JPD, Jespers W, Liu R, Heitman LH, IJzerman AP, van der Es D..  (2022)  Development of subtype-selective covalent ligands for the adenosine A_2B receptor by tuning the reactive group.,  13  (7.0): [PMID:35923720] [10.1039/d2md00132b]

Source

Source(1):

• Scientific Literature