ID: ALA4456805

Max Phase: Preclinical

Molecular Formula: C15H14BrNO4S

Molecular Weight: 384.25

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1

Standard InChI:  InChI=1S/C15H14BrNO4S/c1-2-21-15(18)11-3-7-13(8-4-11)17-22(19,20)14-9-5-12(16)6-10-14/h3-10,17H,2H2,1H3

Standard InChI Key:  BBZFHMXGOHAAEJ-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: 384.25

Molecular Weight (Monoisotopic): 382.9827

AlogP: 3.43

#Rotatable Bonds: 5

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.53

CX Basic pKa:

CX LogP: 3.59

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -1.44

References

1. Coluccia A, La Regina G, Naccarato V, Nalli M, Orlando V, Biagioni S, De Angelis ML, Baiocchi M, Gautier C, Gianni S, Di Pastena F, Di Magno L, Canettieri G, Coluccia AML, Silvestri R..  (2019)  Drug Design and Synthesis of First in Class PDZ1 Targeting NHERF1 Inhibitors as Anticancer Agents.,  10  (4): [PMID:30996786] [10.1021/acsmedchemlett.8b00532]

Source

Source(1):

• Scientific Literature