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ID: ALA5277241
Max Phase: Preclinical
Molecular Formula: C24H23FN6O2S
Molecular Weight: 478.55
Associated Items:
Canonical SMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3sc(C)nc3c2N2CC[C@@H](N)C2)n1
Standard InChI: InChI=1S/C24H23FN6O2S/c1-13-28-21-19(34-13)7-6-16(22(21)31-11-9-14(26)12-31)30-24(32)17-8-10-27-23(29-17)20-15(25)4-3-5-18(20)33-2/h3-8,10,14H,9,11-12,26H2,1-2H3,(H,30,32)/t14-/m1/s1
Standard InChI Key: TZPUNPWJLMOANL-CQSZACIVSA-N
Molfile:
RDKit 2D 34 38 0 0 0 0 0 0 0 0999 V2000 -3.1908 2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 2.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 2.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 1.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 1.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9054 1.0261 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -0.2073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -1.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -0.2088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -1.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 -1.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 -2.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 -2.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 -2.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 -0.2049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 1.7788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 -2.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -1.1871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 1 6 1 0 6 5 2 0 6 7 1 0 8 5 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 8 13 1 0 13 12 2 0 10 14 1 0 14 15 1 0 15 16 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 16 21 1 0 21 20 2 0 22 17 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 22 1 0 25 26 1 0 25 27 1 1 14 28 2 0 4 29 1 0 29 30 1 0 19 31 1 0 18 32 1 0 33 31 1 0 32 33 2 0 33 34 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 478.55 | Molecular Weight (Monoisotopic): 478.1587 | AlogP: 4.00 | #Rotatable Bonds: 5 |
Polar Surface Area: 106.26 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.42 | CX Basic pKa: 9.83 | CX LogP: 3.46 | CX LogD: 1.10 |
Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -1.61 |
1. Sokolsky A, Vechorkin O, Hummel JR, Styduhar ED, Wang A, Nguyen MH, Ye HF, Liu K, Zhang K, Pan J, Ye Q, Atasoylu O, Behshad E, He X, Conlen P, Stump K, Ye M, Diamond S, Covington M, Yeleswaram S, Yao W.. (2023) Potent and Selective Biaryl Amide Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1)., 14 (1.0): [PMID:36655134] [10.1021/acsmedchemlett.2c00241] |
Source(1):