| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3221866
Max Phase: Preclinical
Molecular Formula: C31H40N4O5
Molecular Weight: 548.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](C(=O)NO)N1CC[C@@](N)(c2ccc(OCc3cc(CCOC(C)C)nc4ccccc34)cc2)C1=O
Standard InChI: InChI=1S/C31H40N4O5/c1-20(2)17-28(29(36)34-38)35-15-14-31(32,30(35)37)23-9-11-25(12-10-23)40-19-22-18-24(13-16-39-21(3)4)33-27-8-6-5-7-26(22)27/h5-12,18,20-21,28,38H,13-17,19,32H2,1-4H3,(H,34,36)/t28-,31-/m1/s1
Standard InChI Key: HJQQUQIRQGCITO-GRKNLSHJSA-N
Associated Targets(Human)
Whole blood 398 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 548.68 | Molecular Weight (Monoisotopic): 548.2999 | AlogP: 4.09 | #Rotatable Bonds: 12 |
| Polar Surface Area: 127.01 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.74 | CX Basic pKa: 7.46 | CX LogP: 3.39 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.23 | Np Likeness Score: -0.44 |
References
| 1. Argade A, Bahekar R, Desai J, Thombare P, Shah K, Gite S, Sunder R, Ranvir R, Bandyopadhyay D, Chakrabarti G, Joharapurkar A, Mahapatra J, Chatterjee A, Patel H, Shaikh M, Sairam KVVM, Jain M, Patel P. (2011) Design, synthesis and biological evaluation of -lactam hydroxamate based TACE inhibitors, 2 (10): [10.1039/C0MD00261E] |
Source
Source(1):