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2,5-dimethyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine ID: ALA4848708
PubChem CID: 164615494
Max Phase: Preclinical
Molecular Formula: C11H15N3
Molecular Weight: 189.26
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCCc1[nH]c2nc(C)ncc2c1C
Standard InChI: InChI=1S/C11H15N3/c1-4-5-10-7(2)9-6-12-8(3)13-11(9)14-10/h6H,4-5H2,1-3H3,(H,12,13,14)
Standard InChI Key: ZRQKZMBAVFTMEK-UHFFFAOYSA-N
Molfile:
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
24.9655 -5.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6803 -5.7114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.3968 -5.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3940 -4.4674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.9666 -4.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6745 -4.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4983 -3.2544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.6815 -3.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3531 -3.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1120 -5.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2640 -2.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6715 -1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2540 -1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5473 -4.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0
1 2 1 0
2 3 2 0
3 4 1 0
4 6 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 5 1 0
3 10 1 0
8 11 1 0
11 12 1 0
12 13 1 0
9 14 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 189.26Molecular Weight (Monoisotopic): 189.1266AlogP: 2.53#Rotatable Bonds: 2Polar Surface Area: 41.57Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.77CX LogP: 2.60CX LogD: 2.59Aromatic Rings: 2Heavy Atoms: 14QED Weighted: 0.79Np Likeness Score: -0.64
References 1. Akaki T, Bessho Y, Ito T, Fujioka S, Ubukata M, Mori G, Yamanaka K, Orita T, Doi S, Iwanaga T, Ikegashira K, Hantani Y, Nakanishi I, Adachi T.. (2021) Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases., 44 [PMID:34274549 ] [10.1016/j.bmc.2021.116283 ]