5-Amino-N-benzylnaphthalene-1-sulfonamide hydrochloride

ID: ALA4854710

Chembl Id: CHEMBL4854710

PubChem CID: 164612344

Max Phase: Preclinical

Molecular Formula: C17H17ClN2O2S

Molecular Weight: 312.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.Nc1cccc2c(S(=O)(=O)NCc3ccccc3)cccc12

Standard InChI:  InChI=1S/C17H16N2O2S.ClH/c18-16-10-4-9-15-14(16)8-5-11-17(15)22(20,21)19-12-13-6-2-1-3-7-13;/h1-11,19H,12,18H2;1H

Standard InChI Key:  YFAJNNAOUUTCEC-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

Calculated Properties

Molecular Weight: 312.39

Molecular Weight (Monoisotopic): 312.0932

AlogP: 2.90

#Rotatable Bonds: 4

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.90

CX Basic pKa: 3.49

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -1.13

References

1. Wang S, Yang H, Su M, Lian F, Cong Z, Wei R, Zhou Y, Li X, Zheng X, Li C, Fu X, Han X, Shi Q, Li C, Zhang N, Geng M, Liu H, Li J, Huang X, Wang J..  (2021)  5-Aminonaphthalene derivatives as selective nonnucleoside nuclear receptor binding SET domain-protein 2 (NSD2) inhibitors for the treatment of multiple myeloma.,  222  [PMID:34147909] [10.1016/j.ejmech.2021.113592]

Source

Source(1):

• Scientific Literature