2-Amino-4-[4-(4-amino-imidazo[4,5-c]pyridin-1-yl)-2,3-dihydroxy-cyclopentylmethylsulfanyl]-butyric acid

ID: ALA444338

Chembl Id: CHEMBL444338

PubChem CID: 44362904

Max Phase: Preclinical

Molecular Formula: C16H23N5O4S

Molecular Weight: 381.46

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1nccc2c1ncn2C1CC(CSCCC(N)C(=O)O)C(O)C1O

Standard InChI:  InChI=1S/C16H23N5O4S/c17-9(16(24)25)2-4-26-6-8-5-11(14(23)13(8)22)21-7-20-12-10(21)1-3-19-15(12)18/h1,3,7-9,11,13-14,22-23H,2,4-6,17H2,(H2,18,19)(H,24,25)

Standard InChI Key:  DRIFGHAYWHEOKO-UHFFFAOYSA-N

Associated Targets(Human)

HNMT Tchem Histamine N-methyltransferase (15 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Comt Catechol O-methyltransferase (651 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PNMT Phenylethanolamine N-methyltransferase (752 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HNMT Histamine N-methyltransferase (58 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 381.46Molecular Weight (Monoisotopic): 381.1471AlogP: -0.17#Rotatable Bonds: 7
Polar Surface Area: 160.51Molecular Species: ZWITTERIONHBA: 9HBD: 5
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 7#RO5 Violations (Lipinski): 1
CX Acidic pKa: 2.09CX Basic pKa: 9.50CX LogP: -3.62CX LogD: -3.71
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.41Np Likeness Score: 0.64

References

1. Houston DM, Matuszewska B, Borchardt RT..  (1985)  Potential inhibitors of S-adenosylmethionine-dependent methyltransferases. 10. Base- and amino acid modified analogues of S-aristeromycinyl-L-homocysteine.,  28  (4): [PMID:3981540] [10.1021/jm00382a016]

Source