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ID: ALA3542310
Max Phase: Preclinical
Molecular Formula: C26H33FN4O7
Molecular Weight: 398.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/[14CH]=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O
Standard InChI: InChI=1S/C22H27FN4O2.C4H6O5/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;5-2(4(8)9)1-3(6)7/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);2,5H,1H2,(H,6,7)(H,8,9)/b17-12-;/t;2-/m.0/s1/i12+2;
Standard InChI Key: LBWFXVZLPYTWQI-LJHXPVAMSA-N
Associated Targets(Human)
Homo sapiens 32628 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Cynomolgus monkey 4946 Activities
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Adrenal 61 Activities
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Blood 1237 Activities
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Large intestine 35 Activities
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Pancreas 215 Activities
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Spinal cord 22 Activities
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Spleen 303 Activities
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Thymus 78 Activities
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Heart 1007 Activities
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Kidney 678 Activities
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Liver 4264 Activities
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Skin 122 Activities
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Small intestine 70 Activities
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Stomach 207 Activities
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Lung 635 Activities
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Brain 4256 Activities
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Ovary 11 Activities
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Harderian gland 62 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: 398.48 | Molecular Weight (Monoisotopic): 398.2118 | AlogP: 3.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.23 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 9.04 | CX LogP: 2.93 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.21 |
References
| 1. Speed B, Bu HZ, Pool WF, Peng GW, Wu EY, Patyna S, Bello C, Kang P.. (2012) Pharmacokinetics, distribution, and metabolism of [14C]sunitinib in rats, monkeys, and humans., 40 (3): [PMID:22180047] [10.1124/dmd.111.042853] |
Source
Source(1):