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2,6-difluoro-4-(9-(4-hydroxyphenyl)-9H-purin-2-ylamino)phenol
ID: ALA4865383
PubChem CID: 164621370
Max Phase: Preclinical
Molecular Formula: C17H11F2N5O2
Molecular Weight: 355.30
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: Oc1ccc(-n2cnc3cnc(Nc4cc(F)c(O)c(F)c4)nc32)cc1
Standard InChI: InChI=1S/C17H11F2N5O2/c18-12-5-9(6-13(19)15(12)26)22-17-20-7-14-16(23-17)24(8-21-14)10-1-3-11(25)4-2-10/h1-8,25-26H,(H,20,22,23)
Standard InChI Key: REIKFAGJACMEBJ-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
11.7629 -21.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7617 -21.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4761 -22.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1922 -21.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1893 -21.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4743 -20.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4719 -19.8137 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11.0487 -20.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0473 -22.2894 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13.9069 -22.2884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6203 -21.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3317 -22.2866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3240 -20.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6141 -21.0525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0406 -21.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0474 -21.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8452 -22.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.3179 -21.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8257 -20.7798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1069 -22.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5591 -23.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8205 -24.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6294 -24.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1763 -23.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9120 -23.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8922 -25.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
1 8 1 0
2 9 1 0
4 10 1 0
10 11 1 0
11 12 2 0
12 16 1 0
15 13 1 0
13 14 2 0
14 11 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 2 0
19 15 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 20 1 0
17 20 1 0
23 26 1 0
M END
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 355.30 | Molecular Weight (Monoisotopic): 355.0881 | AlogP: 3.25 | #Rotatable Bonds: 3 |
Polar Surface Area: 96.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 8.28 | CX Basic pKa: 1.09 | CX LogP: 3.38 | CX LogD: 3.33 |
Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.05 |
References
1. Casalvieri KA, Matheson CJ, Warfield BM, Backos DS, Reigan P.. (2021) N-Substituted pyrrolopyrimidines and purines as p90 ribosomal S6 protein kinase-2 (RSK2) inhibitors., 41 [PMID:34034149] [10.1016/j.bmc.2021.116220] |