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ID: ALA4061742
Max Phase: Preclinical
Molecular Formula: C22H23N5O3S
Molecular Weight: 437.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
Standard InChI: InChI=1S/C22H23N5O3S/c1-14(2)31(28,29)19-11-7-5-9-17(19)24-21-15-12-13-23-20(15)26-22(27-21)25-16-8-4-6-10-18(16)30-3/h4-14H,1-3H3,(H3,23,24,25,26,27)
Standard InChI Key: SGKJYFBLBQTTQE-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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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: 437.53 | Molecular Weight (Monoisotopic): 437.1522 | AlogP: 4.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 109.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.63 | CX Basic pKa: 4.40 | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -1.23 |
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):