ID: ALA4799020

Max Phase: Preclinical

Molecular Formula: C12H18N6O4S

Molecular Weight: 342.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(O)CSc1nc(N)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1

Standard InChI:  InChI=1S/C12H18N6O4S/c1-4(19)3-23-12-14-10(13)7-11(15-12)18(17-16-7)5-2-6(20)9(22)8(5)21/h4-6,8-9,19-22H,2-3H2,1H3,(H2,13,14,15)/t4?,5-,6+,8+,9-/m1/s1

Standard InChI Key:  MNWUONFQYUNKGV-CAGNQRNRSA-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: 342.38

Molecular Weight (Monoisotopic): 342.1110

AlogP: -1.70

#Rotatable Bonds: 4

Polar Surface Area: 163.43

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.92

CX Basic pKa: 1.25

CX LogP: -1.53

CX LogD: -1.53

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.32

Np Likeness Score: -0.30

References

1. Goffin E,Jacques N,Musumeci L,Nchimi A,Oury C,Lancellotti P,Pirotte B.  (2020)  Synthesis of ticagrelor analogues belonging to 1,2,3-triazolo[4,5-d]pyrimidines and study of their antiplatelet and antibacterial activity.,  208  [PMID:32916314] [10.1016/j.ejmech.2020.112767]

Source

Source(1):

• Scientific Literature