SID49727560

ID: ALA1342041

Chembl Id: CHEMBL1342041

Cas Number: 518053-42-4

PubChem CID: 697391

Max Phase: Preclinical

Molecular Formula: C14H11NO3S2

Molecular Weight: 305.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccc(O)c2ccccc12)c1cccs1

Standard InChI:  InChI=1S/C14H11NO3S2/c16-13-8-7-12(10-4-1-2-5-11(10)13)15-20(17,18)14-6-3-9-19-14/h1-9,15-16H

Standard InChI Key:  PGMYLDPZRWWFCZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1342041

   N-(4-hydroxynaphthalen-1-yl)thiophene-2-sulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 305.38

Molecular Weight (Monoisotopic): 305.0180

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.22

CX Basic pKa: ┄

CX LogP: 3.09

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -1.59

References

1. PubChem BioAssay data set, 

2. Ge Y, Kazi A, Marsilio F, Luo Y, Jain S, Brooks W, Daniel KG, Guida WC, Sebti SM, Lawrence HR..  (2012)  Discovery and synthesis of hydronaphthoquinones as novel proteasome inhibitors.,  55  (5): [PMID:22220566] [10.1021/jm201118h]

3. Qin J, Xie P, Ventocilla C, Zhou G, Vultur A, Chen Q, Liu Q, Herlyn M, Winkler J, Marmorstein R..  (2012)  Identification of a novel family of BRAF(V600E) inhibitors.,  55  (11): [PMID:22537109] [10.1021/jm3004416]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays