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

ID: ALA3818777

PubChem CID: 127048413

Max Phase: Preclinical

Molecular Formula: C34H48N8O4S

Molecular Weight: 664.88

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cnc(NCCCCCNC(=O)[C@@H](N)CCC(N)=O)c4ccccc34)cc12

Standard InChI: InChI=1S/C34H48N8O4S/c1-22(2)18-28-26-21-42(34(47-17-9-16-43)30(26)33(46)41(3)40-28)20-23-19-39-31(25-11-6-5-10-24(23)25)37-14-7-4-8-15-38-32(45)27(35)12-13-29(36)44/h5-6,10-11,19,21-22,27,43H,4,7-9,12-18,20,35H2,1-3H3,(H2,36,44)(H,37,39)(H,38,45)/t27-/m0/s1

Standard InChI Key: ONZMDLHROVHQSG-MHZLTWQESA-N

Molfile:

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M  END

Associated Targets(Human)

SLC16A1 Tchem Monocarboxylate transporter 1 (146 Activities)

Discover Target: SLC16A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDA-MB-231 (73002 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 664.88	Molecular Weight (Monoisotopic): 664.3519	AlogP: 3.30	#Rotatable Bonds: 19
Polar Surface Area: 183.18	Molecular Species: NEUTRAL	HBA: 11	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: 8.23	CX LogP: 1.87	CX LogD: 0.86
Aromatic Rings: 4	Heavy Atoms: 47	QED Weighted: 0.07	Np Likeness Score: -0.56

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., 7 (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]

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

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source