ID: ALA4645862

Max Phase: Preclinical

Molecular Formula: C15H17BrClN3O5S2

Molecular Weight: 498.81

Molecule Type: Unknown

Representations

Canonical SMILES:  CS(=O)(=O)c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1

Standard InChI:  InChI=1S/C15H17BrClN3O5S2/c1-26(22,23)15-18-13(8-20(15)10-4-2-3-5-10)19-27(24,25)12-7-9(16)6-11(17)14(12)21/h6-8,10,19,21H,2-5H2,1H3

Standard InChI Key:  ZBIVDOJYQHNICX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 498.81

Molecular Weight (Monoisotopic): 496.9482

AlogP: 3.32

#Rotatable Bonds: 5

Polar Surface Area: 118.36

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.08

CX Basic pKa:

CX LogP: 3.11

CX LogD: 0.92

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -1.24

References

1. Chacón Simon S, Wang F, Thomas LR, Phan J, Zhao B, Olejniczak ET, Macdonald JD, Shaw JG, Schlund C, Payne W, Creighton J, Stauffer SR, Waterson AG, Tansey WP, Fesik SW..  (2020)  Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.,  63  (8): [PMID:32223236] [10.1021/acs.jmedchem.0c00224]

2. de Esch IJP, Erlanson DA, Jahnke W, Johnson CN, Walsh L..  (2022)  Fragment-to-Lead Medicinal Chemistry Publications in 2020.,  65  (1.0): [PMID:34928151] [10.1021/acs.jmedchem.1c01803]

Source

Source(1):

• Scientific Literature