(S)-2-amino-N1-(5-(5-((7-(3-hydroxypropylthio)-4-isobutyl-2-methyl-1-oxo-1H-pyrrolo[3,4-d]pyridazin-6(2H)-yl)methyl)pyridin-2-ylamino)pentyl)pentanediamide

ID: ALA3819279

PubChem CID: 127048414

Max Phase: Preclinical

Molecular Formula: C30H46N8O4S

Molecular Weight: 614.82

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccc(NCCCCCNC(=O)[C@@H](N)CCC(N)=O)nc3)cc12

Standard InChI:  InChI=1S/C30H46N8O4S/c1-20(2)16-24-22-19-38(30(43-15-7-14-39)27(22)29(42)37(3)36-24)18-21-8-11-26(35-17-21)33-12-5-4-6-13-34-28(41)23(31)9-10-25(32)40/h8,11,17,19-20,23,39H,4-7,9-10,12-16,18,31H2,1-3H3,(H2,32,40)(H,33,35)(H,34,41)/t23-/m0/s1

Standard InChI Key:  CRGCFNZOCHFAGP-QHCPKHFHSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA3819279

    ---

Associated Targets(Human)

SLC16A1 Tchem Monocarboxylate transporter 1 (146 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 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

Biocomponents

Calculated Properties

Molecular Weight: 614.82Molecular Weight (Monoisotopic): 614.3363AlogP: 2.14#Rotatable Bonds: 19
Polar Surface Area: 183.18Molecular Species: NEUTRALHBA: 11HBD: 5
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 7#RO5 Violations (Lipinski): 3
CX Acidic pKa: CX Basic pKa: 8.23CX LogP: 0.88CX LogD: -0.07
Aromatic Rings: 3Heavy Atoms: 43QED Weighted: 0.10Np Likeness Score: -0.64

References

1. Nair RN, Mishra JK, Li F, Tortosa M, Yang C, Doherty JR, Cameron M, Cleveland JL, Roush WR, Bannister TD..  (2016)  Exploiting the co-reliance of tumours upon transport of amino acids and lactate: Gln and Tyr conjugates of MCT1 inhibitors.,  (5): [PMID:27347360] [10.1039/c5md00579e]
2. Murray, Clare M CM and 26 more authors.  2005-12  Monocarboxylate transporter MCT1 is a target for immunosuppression.  [PMID:16370372]
3. Wang, Hui H and 5 more authors.  2014-09-11  Synthesis and structure-activity relationships of pteridine dione and trione monocarboxylate transporter 1 inhibitors.  [PMID:25068893]
4. Nair, Reji N and 9 more authors.  2016-05-01  Exploiting the co-reliance of tumours upon transport of amino acids and lactate: Gln and Tyr conjugates of MCT1 inhibitors.  [PMID:27347360]

Source