ID: ALA334644

Max Phase: Preclinical

Molecular Formula: C17H19N5OS

Molecular Weight: 341.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(N2CCOCC2)n2nc(SCc3ccccc3)nc2n1

Standard InChI:  InChI=1S/C17H19N5OS/c1-13-11-15(21-7-9-23-10-8-21)22-16(18-13)19-17(20-22)24-12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3

Standard InChI Key:  QVALDGVOOXYVRX-UHFFFAOYSA-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: 341.44

Molecular Weight (Monoisotopic): 341.1310

AlogP: 2.56

#Rotatable Bonds: 4

Polar Surface Area: 55.55

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -2.35

References

1. Novinson T, Springer RH, O'Brien DE, Scholten MB, Miller JP, Robins RK..  (1982)  2-(Alkylthio)-1,2,4-triazolo[1,5-a]pyrimidines as adenosine cyclic 3',5'-monophosphate phosphodiesterase inhibitors with potential as new cardiovascular agents.,  25  (4): [PMID:6279846] [10.1021/jm00346a017]

2. Wang S, Zhao LJ, Zheng YC, Shen DD, Miao EF, Qiao XP, Zhao LJ, Liu Y, Huang R, Yu B, Liu HM..  (2017)  Design, synthesis and biological evaluation of [1,2,4]triazolo[1,5-a]pyrimidines as potent lysine specific demethylase 1 (LSD1/KDM1A) inhibitors.,  125  [PMID:27769034] [10.1016/j.ejmech.2016.10.021]

Source

Source(1):

• Scientific Literature