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ID: ALA4076767
Max Phase: Preclinical
Molecular Formula: C23H30N6O2
Molecular Weight: 422.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1
Standard InChI: InChI=1S/C23H30N6O2/c1-30-20-15-17(29-11-13-31-14-12-29)7-8-19(20)26-23-27-21-18(9-10-24-21)22(28-23)25-16-5-3-2-4-6-16/h7-10,15-16H,2-6,11-14H2,1H3,(H3,24,25,26,27,28)
Standard InChI Key: YIGQSLKUNKHIBI-UHFFFAOYSA-N
Associated Targets(Human)
CAL-51 262 Activities
HCC1937 423 Activities
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BT-20 503 Activities
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BT-549 31254 Activities
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MDA-MB-436 532 Activities
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MDA-MB-468 9477 Activities
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Hs-578T 29457 Activities
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MDA-MB-231 73002 Activities
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CAMA-1 145 Activities
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SK-BR-3 5175 Activities
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AU565 191 Activities
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T47D 39041 Activities
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MDA-MB-453 1139 Activities
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MCF7 126967 Activities
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BT-474 2113 Activities
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Dual specificity protein kinase TTK 2978 Activities
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Focal adhesion kinase 1 4730 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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PI3-kinase p110-beta subunit 4044 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Molecule Features
| 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 |
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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Properties
| Molecular Weight: 422.53 | Molecular Weight (Monoisotopic): 422.2430 | AlogP: 4.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.33 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.40 | CX Basic pKa: 6.61 | CX LogP: 4.23 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -1.41 |
References
| 1. Sugimoto Y, Sawant DB, Fisk HA, Mao L, Li C, Chettiar S, Li PK, Darby MV, Brueggemeier RW.. (2017) Novel pyrrolopyrimidines as Mps1/TTK kinase inhibitors for breast cancer., 25 (7): [PMID:28259529] [10.1016/j.bmc.2017.02.030] |
Source
Source(1):