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ID: ALA4448596
Max Phase: Preclinical
Molecular Formula: C29H29N5O2
Molecular Weight: 479.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2
Standard InChI: InChI=1S/C29H29N5O2/c1-33-11-13-34(14-12-33)20-6-3-18(4-7-20)27-22-9-5-19(15-26(22)31-32-27)24-17-29(24)23-16-21(36-2)8-10-25(23)30-28(29)35/h3-10,15-16,24H,11-14,17H2,1-2H3,(H,30,35)(H,31,32)/t24-,29-/m0/s1
Standard InChI Key: ZSMPGSBOZTVRAJ-OUTSHDOLSA-N
Associated Targets(Human)
PLK4 Tchem Serine/threonine-protein kinase PLK4 (1882 Activities)
FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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MDA-MB-468 (9477 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
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MCF7 (126967 Activities)
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HCC1954 (381 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
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RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)
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FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
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CSK Tchem Tyrosine-protein kinase CSK (2395 Activities)
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FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)
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LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
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EPHB4 Tchem Ephrin type-B receptor 4 (3198 Activities)
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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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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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Properties
| Molecular Weight: 479.58 | Molecular Weight (Monoisotopic): 479.2321 | AlogP: 4.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 7.81 | CX LogP: 4.28 | CX LogD: 3.73 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.45 | Np Likeness Score: -0.37 |
References
| 1. Li SW, Liu Y, Sampson PB, Patel NK, Forrest BT, Edwards L, Laufer R, Feher M, Ban F, Awrey DE, Hodgson R, Beletskaya I, Mao G, Mason JM, Wei X, Luo X, Kiarash R, Green E, Mak TW, Pan G, Pauls HW.. (2016) Design and optimization of (3-aryl-1H-indazol-6-yl)spiro[cyclopropane-1,3'-indolin]-2'-ones as potent PLK4 inhibitors with oral antitumor efficacy., 26 (19): [PMID:27592744] [10.1016/j.bmcl.2016.08.063] |
Source
Source(1):