N-(4-bromo-2-(1H-tetrazol-5-yl)phenyl)-4'-chloro-[1,1'-biphenyl]-4-sulfonamide

ID: ALA5287761

Chembl Id: CHEMBL5287761

Max Phase: Preclinical

Molecular Formula: C19H13BrClN5O2S

Molecular Weight: 490.77

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccc(Br)cc1-c1nnn[nH]1)c1ccc(-c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C19H13BrClN5O2S/c20-14-5-10-18(17(11-14)19-22-25-26-23-19)24-29(27,28)16-8-3-13(4-9-16)12-1-6-15(21)7-2-12/h1-11,24H,(H,22,23,25,26)

Standard InChI Key:  YUGDYIBOOBDLTL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287761

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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: 490.77

Molecular Weight (Monoisotopic): 488.9662

AlogP: 4.75

#Rotatable Bonds: 5

Polar Surface Area: 100.63

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.17

CX Basic pKa: ┄

CX LogP: 4.76

CX LogD: 2.88

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -1.86

References

1. Mills CM, Turner J, Piña IC, Garrabrant KA, Geerts D, Bachmann AS, Peterson YK, Woster PM..  (2022)  Synthesis and evaluation of small molecule inhibitors of LSD1 for use against MYCN-expressing neuroblastoma.,  244  [PMID:36223680] [10.1016/j.ejmech.2022.114818]

Source

Source(1):

• Scientific Literature