| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1241137
Max Phase: Preclinical
Molecular Formula: C33H58N12O5
Molecular Weight: 702.91
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C33H58N12O5/c1-5-20(4)26(31(50)43-24(27(35)46)18-21-11-7-6-8-12-21)45-30(49)25(17-19(2)3)44-29(48)23(14-10-16-41-33(38)39)42-28(47)22(34)13-9-15-40-32(36)37/h6-8,11-12,19-20,22-26H,5,9-10,13-18,34H2,1-4H3,(H2,35,46)(H,42,47)(H,43,50)(H,44,48)(H,45,49)(H4,36,37,40)(H4,38,39,41)/t20-,22-,23-,24-,25-,26-/m0/s1
Standard InChI Key: FBVZNOUMPLEOOX-YNAZAZDCSA-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: 702.91 | Molecular Weight (Monoisotopic): 702.4653 | AlogP: -1.40 | #Rotatable Bonds: 23 |
| Polar Surface Area: 309.31 | Molecular Species: BASE | HBA: 8 | HBD: 12 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.99 | CX Basic pKa: 11.73 | CX LogP: -1.69 | CX LogD: -6.44 |
| Aromatic Rings: 1 | Heavy Atoms: 50 | QED Weighted: 0.04 | Np Likeness Score: 0.15 |
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):