2-(2-methyl-1,4-dihydroindeno[1,2-b]pyrrol-3-yl)-5-phenyl-1,3,4-thiadiazole

ID: ALA5201638

PubChem CID: 168292337

Max Phase: Preclinical

Molecular Formula: C20H15N3S

Molecular Weight: 329.43

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2c(c1-c1nnc(-c3ccccc3)s1)Cc1ccccc1-2

Standard InChI:  InChI=1S/C20H15N3S/c1-12-17(16-11-14-9-5-6-10-15(14)18(16)21-12)20-23-22-19(24-20)13-7-3-2-4-8-13/h2-10,21H,11H2,1H3

Standard InChI Key:  XHVVHWKXWIWUFT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -1.2845   -1.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2347    1.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    0.0036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7476   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5201638

   ---

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: 329.43

Molecular Weight (Monoisotopic): 329.0987

AlogP: 5.08

#Rotatable Bonds: 2

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.07

CX Basic pKa: ┄

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -0.74

References

1. Zoroddu S, Corona P, Sanna L, Borghi F, Bordoni V, Asproni B, Pinna GA, Bagella L, Murineddu G..  (2022)  Novel 1,3,4-oxadiazole chalcogen analogues: Synthesis and cytotoxic activity.,  238  [PMID:35576700] [10.1016/j.ejmech.2022.114440]

Source

Source(1):

• Scientific Literature