| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1241136
Max Phase: Preclinical
Molecular Formula: C33H56FN11O6
Molecular Weight: 721.88
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)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
Standard InChI: InChI=1S/C33H56FN11O6/c1-5-19(4)26(31(50)43-24(27(36)46)17-20-10-12-21(34)13-11-20)45-30(49)25(16-18(2)3)44-29(48)23(9-7-15-41-33(39)51)42-28(47)22(35)8-6-14-40-32(37)38/h10-13,18-19,22-26H,5-9,14-17,35H2,1-4H3,(H2,36,46)(H,42,47)(H,43,50)(H,44,48)(H,45,49)(H4,37,38,40)(H3,39,41,51)/t19-,22-,23-,24-,25-,26-/m0/s1
Standard InChI Key: FHDYESQEQLMXSO-KTHKBMNISA-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: 721.88 | Molecular Weight (Monoisotopic): 721.4399 | AlogP: -1.08 | #Rotatable Bonds: 23 |
| Polar Surface Area: 302.53 | Molecular Species: BASE | HBA: 8 | HBD: 11 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.83 | CX Basic pKa: 11.63 | CX LogP: -1.65 | CX LogD: -4.08 |
| Aromatic Rings: 1 | Heavy Atoms: 51 | QED Weighted: 0.04 | Np Likeness Score: -0.07 |
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):