3-(1-(4-Methoxybenzyl)-1H-1,2,3-triazol-4-yl)-N-(6-(4-(5-(2-(pyridin-2-yl)acetamido)-1,3,4-thiadiazol-2-yl)butyl)pyridazin-3-yl)-propanamide

ID: ALA4554275

PubChem CID: 155556555

Max Phase: Preclinical

Molecular Formula: C30H32N10O3S

Molecular Weight: 612.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)cc1

Standard InChI:  InChI=1S/C30H32N10O3S/c1-43-25-13-9-21(10-14-25)19-40-20-24(35-39-40)12-16-27(41)32-26-15-11-22(34-36-26)6-2-3-8-29-37-38-30(44-29)33-28(42)18-23-7-4-5-17-31-23/h4-5,7,9-11,13-15,17,20H,2-3,6,8,12,16,18-19H2,1H3,(H,32,36,41)(H,33,38,42)

Standard InChI Key:  HODCLPKLNRPKCE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4554275

   ---

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: 612.72

Molecular Weight (Monoisotopic): 612.2380

AlogP: 3.69

#Rotatable Bonds: 15

Polar Surface Area: 162.59

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.94

CX Basic pKa: 4.33

CX LogP: 3.24

CX LogD: 2.71

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.17

Np Likeness Score: -1.99

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