(4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(2H-tetrazol-5-yl)benzoyl]pyrrolidin-3-yl}-2,6-dioxo-1,3-diazinane-4-carboxamide

ID: ALA4645901

Chembl Id: CHEMBL4645901

PubChem CID: 146672994

Max Phase: Preclinical

Molecular Formula: C23H24N10O5S

Molecular Weight: 552.58

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CNC(=O)c1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nn[nH]n3)cc2)n1

Standard InChI:  InChI=1S/C23H24N10O5S/c1-24-19(35)15-10-39-21(26-15)16-7-13(25-20(36)14-8-17(34)32(2)23(38)27-14)9-33(16)22(37)12-5-3-11(4-6-12)18-28-30-31-29-18/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,24,35)(H,25,36)(H,27,38)(H,28,29,30,31)/t13-,14-,16-/m0/s1

Standard InChI Key:  SYFLGRBSBZONAM-DZKIICNBSA-N

Alternative Forms

  1. Parent:

    ALA4645901

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Associated Targets(Human)

NAA50 Tchem N-alpha-acetyltransferase 50 (57 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NAA10 Tbio N-alpha-acetyltransferase 10 (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NAA60 Tbio N-alpha-acetyltransferase 60 (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 552.58Molecular Weight (Monoisotopic): 552.1652AlogP: -0.30#Rotatable Bonds: 6
Polar Surface Area: 195.27Molecular Species: ACIDHBA: 10HBD: 4
#RO5 Violations: 1HBA (Lipinski): 15HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 5.86CX Basic pKa: CX LogP: -0.68CX LogD: -1.94
Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.32Np Likeness Score: -1.15

References

1. Kung PP, Bingham P, Burke BJ, Chen Q, Cheng X, Deng YL, Dou D, Feng J, Gallego GM, Gehring MR, Grant SK, Greasley S, Harris AR, Maegley KA, Meier J, Meng X, Montano JL, Morgan BA, Naughton BS, Palde PB, Paul TA, Richardson P, Sakata S, Shaginian A, Sonnenburg WK, Subramanyam C, Timofeevski S, Wan J, Yan W, Stewart AE..  (2020)  Characterization of Specific N-α-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.,  11  (6): [PMID:32550998] [10.1021/acsmedchemlett.0c00029]

Source