ID: ALA2368693
PubChem CID: 73351445
Max Phase: Preclinical
Molecular Formula: C32H44N4O20P2
Molecular Weight: 866.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COCCOCCOCc1ccc2ccccc2c1)NNC[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C32H44N4O20P2/c37-23-7-8-36(32(44)34-23)30-28(42)26(40)22(53-30)16-52-57(45,46)56-58(47,48)55-31-29(43)27(41)25(39)21(54-31)14-33-35-24(38)17-51-12-10-49-9-11-50-15-18-5-6-19-3-1-2-4-20(19)13-18/h1-8,13,21-22,25-31,33,39-43H,9-12,14-17H2,(H,35,38)(H,45,46)(H,47,48)(H,34,37,44)/t21-,22+,25-,26+,27-,28+,29-,30+,31+/m0/s1
Standard InChI Key: GCKHATDNCUYAAI-RCPNPHRBSA-N
Molfile:
RDKit 2D
58 62 0 0 0 0 0 0 0 0999 V2000
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3 1 1 0
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18 19 1 0
19 15 1 0
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30 21 2 0
31 29 1 0
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33 44 2 0
19 34 1 1
35 5 1 0
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39 41 1 0
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18 43 1 6
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16 17 1 0
13 18 1 0
39 28 1 0
57 58 2 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 866.66 | Molecular Weight (Monoisotopic): 866.2024 | AlogP: -2.76 | #Rotatable Bonds: 21 |
| Polar Surface Area: 345.58 | Molecular Species: ACID | HBA: 20 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 24 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.70 | CX Basic pKa: 3.36 | CX LogP: -4.23 | CX LogD: -7.88 |
| Aromatic Rings: 3 | Heavy Atoms: 58 | QED Weighted: 0.03 | Np Likeness Score: 0.42 |
| 1. Takaya K, Nagahori N, Kurogochi M, Furuike T, Miura N, Monde K, Lee YC, Nishimura S.. (2005) Rational design, synthesis, and characterization of novel inhibitors for human beta1,4-galactosyltransferase., 48 (19): [PMID:16162007] [10.1021/jm0504297] |
Source(1):