| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1241139
Max Phase: Preclinical
Molecular Formula: C33H54ClN13O7
Molecular Weight: 780.33
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(N)=O
Standard InChI: InChI=1S/C33H54ClN13O7/c1-17(2)13-24(30(53)47-25(16-26(35)49)31(54)45-23(27(36)50)15-19-7-4-8-20(34)14-19)46-29(52)22(10-6-12-42-33(39)40)44-28(51)21(43-18(3)48)9-5-11-41-32(37)38/h4,7-8,14,17,21-25H,5-6,9-13,15-16H2,1-3H3,(H2,35,49)(H2,36,50)(H,43,48)(H,44,51)(H,45,54)(H,46,52)(H,47,53)(H4,37,38,41)(H4,39,40,42)/t21-,22-,23-,24-,25-/m0/s1
Standard InChI Key: LRFOSVFQTLYKFG-KEOOTSPTSA-N
Associated Targets(Human)
CCNA2 Tchem Cyclin A2 (13 Activities)
CDK2 Tchem Cyclin-dependent kinase 2/cyclin A (2220 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
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: 780.33 | Molecular Weight (Monoisotopic): 779.3958 | AlogP: -2.74 | #Rotatable Bonds: 24 |
| Polar Surface Area: 355.48 | Molecular Species: BASE | HBA: 9 | HBD: 13 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 17 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.63 | CX Basic pKa: 11.84 | CX LogP: -4.09 | CX LogD: -8.29 |
| Aromatic Rings: 1 | Heavy Atoms: 54 | QED Weighted: 0.03 | Np Likeness Score: -0.08 |
References
| 1. Sridhar J, Akula N, Pattabiraman N.. (2006) Selectivity and potency of cyclin-dependent kinase inhibitors., 8 (1): [PMID:16584130] [10.1208/aapsj080125] |
Source
Source(1):