5-(1-(Benzo[d][1,3]dioxol-5-ylmethyl)-1H-benzo[d]imidazol-5-yl)-1,3,4-thiadiazol-2-amine

ID: ALA5174554

Chembl Id: CHEMBL5174554

PubChem CID: 168276048

Max Phase: Preclinical

Molecular Formula: C17H13N5O2S

Molecular Weight: 351.39

Names and Identifiers

Canonical SMILES:  Nc1nnc(-c2ccc3c(c2)ncn3Cc2ccc3c(c2)OCO3)s1

Standard InChI:  InChI=1S/C17H13N5O2S/c18-17-21-20-16(25-17)11-2-3-13-12(6-11)19-8-22(13)7-10-1-4-14-15(5-10)24-9-23-14/h1-6,8H,7,9H2,(H2,18,21)

Standard InChI Key:  OHFOSNNXNKJXOL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174554

   ---

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: 351.39

Molecular Weight (Monoisotopic): 351.0790

AlogP: 2.91

#Rotatable Bonds: 3

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: 5.04

CX LogP: 2.49

CX LogD: 2.48

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.60

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