ID: ALA3590511

Max Phase: Preclinical

Molecular Formula: C16H12N2O4S

Molecular Weight: 328.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C16H12N2O4S/c19-14(17-11-7-5-10(6-8-11)15(20)21)9-18-12-3-1-2-4-13(12)23-16(18)22/h1-8H,9H2,(H,17,19)(H,20,21)

Standard InChI Key:  NLXIKGNWIULWHU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 328.35

Molecular Weight (Monoisotopic): 328.0518

AlogP: 2.40

#Rotatable Bonds: 4

Polar Surface Area: 88.40

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.16

CX Basic pKa:

CX LogP: 2.42

CX LogD: -0.64

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -1.85

References

1. Moriya J, Takeuchi K, Tai K, Arai K, Kobayashi N, Yoneda N, Fukunishi Y, Inoue A, Kihara M, Murakami T, Chiba K, Shimada I..  (2015)  Structure-Based Development of a Protein-Protein Interaction Inhibitor Targeting Tumor Necrosis Factor Receptor-Associated Factor 6.,  58  (14): [PMID:26132273] [10.1021/acs.jmedchem.5b00778]

Source

Source(1):

• Scientific Literature