(S)-N-(3-(2-(2,3-dichlorophenoxy)propanamido)phenyl)isonicotinamide

ID: ALA2348631

Chembl Id: CHEMBL2348631

PubChem CID: 52589406

Max Phase: Preclinical

Molecular Formula: C21H17Cl2N3O3

Molecular Weight: 430.29

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1cccc(NC(=O)c2ccncc2)c1

Standard InChI:  InChI=1S/C21H17Cl2N3O3/c1-13(29-18-7-3-6-17(22)19(18)23)20(27)25-15-4-2-5-16(12-15)26-21(28)14-8-10-24-11-9-14/h2-13H,1H3,(H,25,27)(H,26,28)/t13-/m0/s1

Standard InChI Key:  CUZJDOKGMLXGME-ZDUSSCGKSA-N

Associated Targets(Human)

IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Inosine-5'-monophosphate dehydrogenase, probable (496 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
guaB Inosine-5'-monophosphate dehydrogenase (29 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: 430.29Molecular Weight (Monoisotopic): 429.0647AlogP: 5.05#Rotatable Bonds: 6
Polar Surface Area: 80.32Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.58CX Basic pKa: 2.28CX LogP: 4.38CX LogD: 4.38
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.57Np Likeness Score: -1.70

References

1. Gorla SK, Kavitha M, Zhang M, Chin JE, Liu X, Striepen B, Makowska-Grzyska M, Kim Y, Joachimiak A, Hedstrom L, Cuny GD..  (2013)  Optimization of benzoxazole-based inhibitors of Cryptosporidium parvum inosine 5'-monophosphate dehydrogenase.,  56  (10): [PMID:23668331] [10.1021/jm400241j]
2. Mandapati K, Gorla SK, House AL, McKenney ES, Zhang M, Rao SN, Gollapalli DR, Mann BJ, Goldberg JB, Cuny GD, Glomski IJ, Hedstrom L..  (2014)  Repurposing cryptosporidium inosine 5'-monophosphate dehydrogenase inhibitors as potential antibacterial agents.,  (8): [PMID:25147601] [10.1021/ml500203p]

Source