ID: ALA3629572

Max Phase: Preclinical

Molecular Formula: C12H15NO5S

Molecular Weight: 285.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCS(=O)(=O)c1ccc(C(=O)C[C@H](N)C(=O)O)cc1

Standard InChI:  InChI=1S/C12H15NO5S/c1-2-19(17,18)9-5-3-8(4-6-9)11(14)7-10(13)12(15)16/h3-6,10H,2,7,13H2,1H3,(H,15,16)/t10-/m0/s1

Standard InChI Key:  JLNPBBSGBIACRH-JTQLQIEISA-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: 285.32

Molecular Weight (Monoisotopic): 285.0671

AlogP: 0.46

#Rotatable Bonds: 6

Polar Surface Area: 114.53

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.90

CX Basic pKa: 8.56

CX LogP: -2.38

CX LogD: -2.41

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -0.64

References

1. Dounay AB, Tuttle JB, Verhoest PR..  (2015)  Challenges and Opportunities in the Discovery of New Therapeutics Targeting the Kynurenine Pathway.,  58  (22): [PMID:26207924] [10.1021/acs.jmedchem.5b00461]

2. Pellicciari R, Liscio P, Giacchè N, De Franco F, Carotti A, Robertson J, Cialabrini L, Katsyuba E, Raffaelli N, Auwerx J..  (2018)  α-Amino-β-carboxymuconate-ε-semialdehyde Decarboxylase (ACMSD) Inhibitors as Novel Modulators of De Novo Nicotinamide Adenine Dinucleotide (NAD+) Biosynthesis.,  61  (3): [PMID:29345930] [10.1021/acs.jmedchem.7b01254]

Source

Source(1):

• Scientific Literature