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(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:
RDKit 2D
43 45 0 0 0 0 0 0 0 0999 V2000
-2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9971 -3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2935 -3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2889 -4.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3352 -3.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 1.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 2.6271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 4.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5870 4.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9614 5.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3709 -3.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8709 -3.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1108 -2.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1107 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3505 -1.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1288 -5.1419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3867 -6.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4026 -9.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1605 -10.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4184 -11.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1763 -12.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4343 -14.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1922 -15.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2343 -14.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3922 -15.5344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4501 -16.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2080 -18.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4660 -19.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2660 -19.4534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0720 -20.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 4 1 0
2 3 2 0
3 6 1 0
5 4 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 5 2 0
4 10 2 0
3 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
1 15 1 0
9 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
8 21 1 0
21 22 1 0
22 27 1 0
26 23 1 0
23 24 2 0
24 25 1 0
25 22 2 0
26 27 2 0
23 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
35 37 2 0
36 38 1 1
36 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 614.82Molecular Weight (Monoisotopic): 614.3363AlogP: 2.14#Rotatable Bonds: 19Polar Surface Area: 183.18Molecular Species: NEUTRALHBA: 11HBD: 5#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 7#RO5 Violations (Lipinski): 3CX Acidic pKa: ┄CX Basic pKa: 8.23CX LogP: 0.88CX LogD: -0.07Aromatic 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., 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 ]