N-(2-oxo-1-(4-(5-(2-phenylacetamido)-1,3,4-thiadiazol-2-yl)butyl)-1,2-dihydropyridin-4-yl)-2-phenylacetamide

ID: ALA4534887

PubChem CID: 118622621

Max Phase: Preclinical

Molecular Formula: C27H27N5O3S

Molecular Weight: 501.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c(=O)c1

Standard InChI:  InChI=1S/C27H27N5O3S/c33-23(17-20-9-3-1-4-10-20)28-22-14-16-32(26(35)19-22)15-8-7-13-25-30-31-27(36-25)29-24(34)18-21-11-5-2-6-12-21/h1-6,9-12,14,16,19H,7-8,13,15,17-18H2,(H,28,33)(H,29,31,34)

Standard InChI Key:  OCKGYHNAFJXNHK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4534887

   N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridin-4-yl]-2-phenylacetamide

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: 501.61

Molecular Weight (Monoisotopic): 501.1835

AlogP: 4.09

#Rotatable Bonds: 11

Polar Surface Area: 105.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.95

CX Basic pKa: ┄

CX LogP: 3.16

CX LogD: 2.63

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.71

References

1. Zimmermann SC, Duvall B, Tsukamoto T..  (2018)  Recent Progress in the Discovery of Allosteric Inhibitors of Kidney-Type Glutaminase.,  62  (1): [PMID:29969024] [10.1021/acs.jmedchem.8b00327]

2. Li L, Meng Y, Li Z, Dai W, Xu X, Bi X, Bian J..  (2019)  Discovery and development of small molecule modulators targeting glutamine metabolism.,  163  [PMID:30522056] [10.1016/j.ejmech.2018.11.066]

Source

Source(1):

• Scientific Literature