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

ID: ALA5195319

PubChem CID: 168289720

Max Phase: Preclinical

Molecular Formula: C20H14ClN3S

Molecular Weight: 363.87

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2c(c1-c1nnc(-c3ccccc3Cl)s1)Cc1ccccc1-2

Standard InChI:  InChI=1S/C20H14ClN3S/c1-11-17(15-10-12-6-2-3-7-13(12)18(15)22-11)20-24-23-19(25-20)14-8-4-5-9-16(14)21/h2-9,22H,10H2,1H3

Standard InChI Key:  ARSOIFFBMDAKHI-UHFFFAOYSA-N

Molfile:  

 
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   -1.2845   -1.5763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    0.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    0.9669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -0.3534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5717   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    1.7420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5195319

   ---

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: 363.87

Molecular Weight (Monoisotopic): 363.0597

AlogP: 5.73

#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: 10.86

CX Basic pKa: ┄

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.43

Np Likeness Score: -0.91

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