5-(1-(3-Methoxy-4-(3-(pyridin-3-yl)propoxy)benzyl)-1H-benzo[d]imidazol-5-yl)-1,3,4-thiadiazol-2-amine

ID: ALA5181839

Chembl Id: CHEMBL5181839

PubChem CID: 168273384

Max Phase: Preclinical

Molecular Formula: C25H24N6O2S

Molecular Weight: 472.57

Names and Identifiers

Canonical SMILES:  COc1cc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)ccc1OCCCc1ccccn1

Standard InChI:  InChI=1S/C25H24N6O2S/c1-32-23-13-17(7-10-22(23)33-12-4-6-19-5-2-3-11-27-19)15-31-16-28-20-14-18(8-9-21(20)31)24-29-30-25(26)34-24/h2-3,5,7-11,13-14,16H,4,6,12,15H2,1H3,(H2,26,30)

Standard InChI Key:  VCDWHJRCGUXBRE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181839

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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: 472.57

Molecular Weight (Monoisotopic): 472.1681

AlogP: 4.60

#Rotatable Bonds: 9

Polar Surface Area: 100.97

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.68

CX LogP: 3.66

CX LogD: 3.65

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.66

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