5-(1-(3,4-Dimethoxybenzyl)-1H-benzo[d]imidazol-6-yl)-1,3,4-thiadiazol-2-amine

ID: ALA5198938

Chembl Id: CHEMBL5198938

PubChem CID: 168286804

Max Phase: Preclinical

Molecular Formula: C18H17N5O2S

Molecular Weight: 367.43

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2cnc3ccc(-c4nnc(N)s4)cc32)cc1OC

Standard InChI:  InChI=1S/C18H17N5O2S/c1-24-15-6-3-11(7-16(15)25-2)9-23-10-20-13-5-4-12(8-14(13)23)17-21-22-18(19)26-17/h3-8,10H,9H2,1-2H3,(H2,19,22)

Standard InChI Key:  ZVUKRZZLKCUEMQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5198938

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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

Calculated Properties

Molecular Weight: 367.43

Molecular Weight (Monoisotopic): 367.1103

AlogP: 3.20

#Rotatable Bonds: 5

Polar Surface Area: 88.08

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.93

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -1.56

References

1. Park E, Song KH, Kim D, Lee M, Van Manh N, Kim H, Hong KB, Lee J, Song JY, Kang S..  (2022)  2-Amino-1,3,4-thiadiazoles as Glutaminyl Cyclases Inhibitors Increase Phagocytosis through Modification of CD47-SIRPα Checkpoint.,  13  (9.0): [PMID:36105338] [10.1021/acsmedchemlett.2c00256]

Source

Source(1):

• Scientific Literature