rac-trans-N,N'-(5,5'-cyclopropane-1,2-diylbis(methylene)bis(1,3,4-thiadiazole-5,2-diyl))bis(2-phenylacetamide)

ID: ALA4555453

PubChem CID: 89596774

Max Phase: Preclinical

Molecular Formula: C25H24N6O2S2

Molecular Weight: 504.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)Nc1nnc(C[C@H]2C[C@@H]2Cc2nnc(NC(=O)Cc3ccccc3)s2)s1

Standard InChI:  InChI=1S/C25H24N6O2S2/c32-20(11-16-7-3-1-4-8-16)26-24-30-28-22(34-24)14-18-13-19(18)15-23-29-31-25(35-23)27-21(33)12-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,26,30,32)(H,27,31,33)/t18-,19-/m1/s1

Standard InChI Key:  HROAFZLZQSBWII-RTBURBONSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4555453

   2-phenyl-N-[5-[[(1R,2R)-2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]cyclopropyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide

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: 504.64

Molecular Weight (Monoisotopic): 504.1402

AlogP: 4.17

#Rotatable Bonds: 10

Polar Surface Area: 109.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.65

CX Basic pKa: 0.22

CX LogP: 3.86

CX LogD: 2.81

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -0.82

References

1. 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