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ID: ALA4064397
Max Phase: Preclinical
Molecular Formula: C30H51N11O3
Molecular Weight: 613.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC2CCN(C(=O)CCNCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
Standard InChI: InChI=1S/C30H51N11O3/c1-23-19-27(36-25-10-17-40(18-11-25)28(42)9-15-32-21-29(43)44)37-30(35-23)34-20-26-22-41(39-38-26)16-6-13-31-12-5-14-33-24-7-3-2-4-8-24/h19,22,24-25,31-33H,2-18,20-21H2,1H3,(H,43,44)(H2,34,35,36,37)
Standard InChI Key: AIETUBHCUYNJHA-UHFFFAOYSA-N
Associated Targets(Human)
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
CYP2E1 Tchem Cytochrome P450 2E1 (2174 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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Detroit 551 (346 Activities)
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CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)
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CXCR6 Tchem C-X-C chemokine receptor type 6 (264 Activities)
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CXCR5 Tchem C-X-C chemokine receptor type 5 (187 Activities)
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CXCR3 Tchem C-X-C chemokine receptor type 3 (2736 Activities)
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CXCR2 Tchem Interleukin-8 receptor B (3491 Activities)
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CXCR1 Tchem Interleukin-8 receptor A (2256 Activities)
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XCR1 Tbio Chemokine XC receptor 1 (1 Activities)
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CCR10 Tchem C-C chemokine receptor type 10 (178 Activities)
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CCR7 Tchem C-C chemokine receptor type 7 (36 Activities)
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CCR6 Tchem C-C chemokine receptor type 6 (388 Activities)
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CCR5 Tclin C-C chemokine receptor type 5 (5640 Activities)
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CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Mus musculus (284745 Activities)
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Cacna1b Voltage-gated N-type calcium channel alpha-1B subunit (471 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: 613.81 | Molecular Weight (Monoisotopic): 613.4176 | AlogP: 1.75 | #Rotatable Bonds: 19 |
| Polar Surface Area: 174.25 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.91 | CX Basic pKa: 10.73 | CX LogP: -2.78 | CX LogD: -7.32 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.13 | Np Likeness Score: -1.45 |
References
| 1. Wu CH, Song JS, Kuan HH, Wu SH, Chou MC, Jan JJ, Tsou LK, Ke YY, Chen CT, Yeh KC, Wang SY, Yeh TK, Tseng CT, Huang CL, Wu MH, Kuo PC, Lee CJ, Shia KS.. (2018) Development of Stem-Cell-Mobilizing Agents Targeting CXCR4 Receptor for Peripheral Blood Stem Cell Transplantation and Beyond., 61 (3): [PMID:29314840] [10.1021/acs.jmedchem.7b01322] |
Source
Source(1):