ID: ALA3298387
Max Phase: Preclinical
Molecular Formula: C31H42N8O6
Molecular Weight: 622.73
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Standard InChI: InChI=1S/C31H42N8O6/c1-19(40)36-25(18-20-7-3-2-4-8-20)30(45)39-16-6-10-26(39)29(44)37-23(9-5-15-35-31(33)34)28(43)38-24(27(32)42)17-21-11-13-22(41)14-12-21/h2-4,7-8,11-14,23-26,41H,5-6,9-10,15-18H2,1H3,(H2,32,42)(H,36,40)(H,37,44)(H,38,43)(H4,33,34,35)/t23-,24-,25-,26-/m0/s1
Standard InChI Key: SRSCXHLIALXBMT-CQJMVLFOSA-N
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: 622.73 | Molecular Weight (Monoisotopic): 622.3227 | AlogP: -0.61 | #Rotatable Bonds: 15 |
| Polar Surface Area: 232.83 | Molecular Species: BASE | HBA: 7 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 12.20 | CX LogP: -1.25 | CX LogD: -2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.07 | Np Likeness Score: -0.06 |
References
| 1. Kowalczyk R, Yang SH, Brimble MA, Callon KE, Watson M, Park YE, Cornish J.. (2014) Synthesis of truncated analogues of preptin-(1–16), and investigation of their ability to stimulate osteoblast proliferation., 22 (14): [PMID:24932835] [10.1016/j.bmc.2014.05.026] |
Source
Source(1):