2-(4-(3-Hydroxyphenyl)-1H-1,2,3-triazol-1-yl)-N-(5-(4-(5-(2-phenylacetamido)-1,3,4-thiadiazol-2-yl)butyl)-1,3,4-thiadiazol-2-yl)-acetamide

ID: ALA4514727

PubChem CID: 155539403

Max Phase: Preclinical

Molecular Formula: C26H25N9O3S2

Molecular Weight: 575.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cn3cc(-c4cccc(O)c4)nn3)s2)s1

Standard InChI:  InChI=1S/C26H25N9O3S2/c36-19-10-6-9-18(14-19)20-15-35(34-29-20)16-22(38)28-26-33-31-24(40-26)12-5-4-11-23-30-32-25(39-23)27-21(37)13-17-7-2-1-3-8-17/h1-3,6-10,14-15,36H,4-5,11-13,16H2,(H,27,32,37)(H,28,33,38)

Standard InChI Key:  VSUQJNYIQZFSFT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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  8 40  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514727

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 575.68

Molecular Weight (Monoisotopic): 575.1522

AlogP: 3.74

#Rotatable Bonds: 12

Polar Surface Area: 160.70

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.57

CX Basic pKa: 0.39

CX LogP: 3.81

CX LogD: 2.67

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -1.51

References

1. Xu X, Kuang Z, Han J, Meng Y, Li L, Luan H, Xu P, Wang J, Luo C, Ding H, Li Z, Bian J..  (2019)  Development and Characterization of a Fluorescent Probe for GLS1 and the Application for High-Throughput Screening of Allosteric Inhibitors.,  62  (21): [PMID:31603674] [10.1021/acs.jmedchem.9b01035]

Source

Source(1):

• Scientific Literature