| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1241138
Max Phase: Preclinical
Molecular Formula: C33H55N13O7
Molecular Weight: 745.89
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](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C33H55N13O7/c1-18(2)15-24(30(52)46-25(17-26(34)48)31(53)44-23(27(35)49)16-20-9-5-4-6-10-20)45-29(51)22(12-8-14-41-33(38)39)43-28(50)21(42-19(3)47)11-7-13-40-32(36)37/h4-6,9-10,18,21-25H,7-8,11-17H2,1-3H3,(H2,34,48)(H2,35,49)(H,42,47)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H4,36,37,40)(H4,38,39,41)/t21-,22-,23-,24-,25-/m0/s1
Standard InChI Key: VGASUOABHYSUTD-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 |
|---|
Properties
| Molecular Weight: 745.89 | Molecular Weight (Monoisotopic): 745.4347 | AlogP: -3.39 | #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: 11.72 | CX Basic pKa: 11.86 | CX LogP: -4.70 | CX LogD: -8.89 |
| Aromatic Rings: 1 | Heavy Atoms: 53 | 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):