1-(2-(1H-indol-3-yl)ethyl)-3-(3,4-dichlorophenyl)thiourea

ID: ALA5272532

Chembl Id: CHEMBL5272532

Max Phase: Preclinical

Molecular Formula: C17H15Cl2N3S

Molecular Weight: 364.30

Names and Identifiers

Canonical SMILES:  S=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C17H15Cl2N3S/c18-14-6-5-12(9-15(14)19)22-17(23)20-8-7-11-10-21-16-4-2-1-3-13(11)16/h1-6,9-10,21H,7-8H2,(H2,20,22,23)

Standard InChI Key:  HGNJBWJWUUIEEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272532

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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: 364.30

Molecular Weight (Monoisotopic): 363.0364

AlogP: 5.00

#Rotatable Bonds: 4

Polar Surface Area: 39.85

Molecular Species: NEUTRAL

HBA: 1

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.44

CX Basic pKa: ┄

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.65

References

1. Dighe SN, Collet TA..  (2020)  Recent advances in DNA gyrase-targeted antimicrobial agents.,  199  [PMID:32460040] [10.1016/j.ejmech.2020.112326]

Source

Source(1):

• Scientific Literature