DDD00097253

ID: ALA5316211

Chembl Id: CHEMBL5316211

Max Phase: Preclinical

Molecular Formula: C16H18ClN3O3S

Molecular Weight: 367.86

Names and Identifiers

Canonical SMILES:  O=C1CC[C@H](C(=O)N2CSCC2C(=O)NCc2ccc(Cl)cc2)N1

Standard InChI:  InChI=1S/C16H18ClN3O3S/c17-11-3-1-10(2-4-11)7-18-15(22)13-8-24-9-20(13)16(23)12-5-6-14(21)19-12/h1-4,12-13H,5-9H2,(H,18,22)(H,19,21)/t12-,13?/m1/s1

Standard InChI Key:  OPAWKRDPDFMHHA-PZORYLMUSA-N

Alternative Forms

1. Parent:

   

   ALA5316211

   ---

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: 367.86

Molecular Weight (Monoisotopic): 367.0757

AlogP: 1.14

#Rotatable Bonds: 4

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.17

CX Basic pKa: ┄

CX LogP: 0.45

CX LogD: 0.45

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -1.32

References

1. Izquierdo, M; Lin, D; De Rycker, M.  (2023)  RapidFire TcLAP Compounds Screening,  [10.6019/CHEMBL5305021]

Source

Source(1):

• University of Dundee - T. cruzi data