3-[[[5-Cyano-1,6-dihydro-6-oxo-4-(2-thienyl)-2-pyrimidinyl]thio]methyl]benzoic Acid

ID: ALA4100715

Chembl Id: CHEMBL4100715

PubChem CID: 137142908

Max Phase: Preclinical

Molecular Formula: C17H11N3O3S2

Molecular Weight: 369.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(-c2cccs2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O

Standard InChI:  InChI=1S/C17H11N3O3S2/c18-8-12-14(13-5-2-6-24-13)19-17(20-15(12)21)25-9-10-3-1-4-11(7-10)16(22)23/h1-7H,9H2,(H,22,23)(H,19,20,21)

Standard InChI Key:  ZQPMIKRRDOTCOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4100715

   ---

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: 369.43

Molecular Weight (Monoisotopic): 369.0242

AlogP: 3.36

#Rotatable Bonds: 5

Polar Surface Area: 106.84

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.03

CX Basic pKa: ┄

CX LogP: 3.17

CX LogD: -0.51

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -2.08

References

1. 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]

2.  (2017)  Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data