ID: ALA2024359

Max Phase: Preclinical

Molecular Formula: C20H17BrN4S

Molecular Weight: 344.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C20H16N4S.BrH/c1-3-9-17(10-4-1)19-23-20(22-15-16-8-7-13-21-14-16)25-24(19)18-11-5-2-6-12-18;/h1-14H,15H2;1H/b22-20+;

Standard InChI Key:  DMQUPWZLZNRYFF-QPNALZDCSA-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: 344.44

Molecular Weight (Monoisotopic): 344.1096

AlogP: 4.10

#Rotatable Bonds: 4

Polar Surface Area: 43.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.77

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -0.94

References

1. Palomo V, Perez DI, Perez C, Morales-Garcia JA, Soteras I, Alonso-Gil S, Encinas A, Castro A, Campillo NE, Perez-Castillo A, Gil C, Martinez A..  (2012)  5-imino-1,2,4-thiadiazoles: first small molecules as substrate competitive inhibitors of glycogen synthase kinase 3.,  55  (4): [PMID:22257026] [10.1021/jm201463v]

Source

Source(1):

• Scientific Literature