Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2369532
Max Phase: Preclinical
Molecular Formula: C27H36N5O10P
Molecular Weight: 621.58
Molecule Type: Protein
Associated Items:
ID: ALA2369532
Max Phase: Preclinical
Molecular Formula: C27H36N5O10P
Molecular Weight: 621.58
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)[C@@H](C)O
Standard InChI: InChI=1S/C27H36N5O10P/c1-15(33)23(26(37)30-20(24(28)35)13-18-9-5-8-17-7-3-4-10-19(17)18)31-25(36)22-11-6-12-32(22)27(38)21(29-16(2)34)14-42-43(39,40)41/h3-5,7-10,15,20-23,33H,6,11-14H2,1-2H3,(H2,28,35)(H,29,34)(H,30,37)(H,31,36)(H2,39,40,41)/t15-,20+,21+,22+,23+/m1/s1
Standard InChI Key: YZPWVLRUFJPKLM-GQWWAVAVSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Protein | 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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 621.58 | Molecular Weight (Monoisotopic): 621.2200 | AlogP: -1.18 | #Rotatable Bonds: 13 |
Polar Surface Area: 237.69 | Molecular Species: ACID | HBA: 8 | HBD: 7 |
#RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 1.36 | CX Basic pKa: | CX LogP: -2.06 | CX LogD: -5.47 |
Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.13 | Np Likeness Score: -0.07 |
1. Yuan Z, Kumar EA, Kizhake S, Natarajan A.. (2011) Structure-activity relationship studies to probe the phosphoprotein binding site on the carboxy terminal domains of the breast cancer susceptibility gene 1., 54 (12): [PMID:21574625] [10.1021/jm1016413] |
Source(1):