ID: ALA2147228
Max Phase: Preclinical
Molecular Formula: C34H55N11O9
Molecular Weight: 761.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)[C@@H]1CC=CC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)[C@@H]2CCCN2C(=O)N1)C(N)=O
Standard InChI: InChI=1S/C34H55N11O9/c1-18-27(47)24-12-7-16-45(24)34(54)43-22(30(50)40-19(2)28(38)48)11-4-3-10-21(41-29(49)20(36)9-5-6-14-35)31(51)42-23(17-26(37)46)33(53)44-15-8-13-25(44)32(52)39-18/h3-4,18-25H,5-17,35-36H2,1-2H3,(H2,37,46)(H2,38,48)(H,39,52)(H,40,50)(H,41,49)(H,42,51)(H,43,54)/t18-,19-,20-,21-,22-,23-,24-,25-/m0/s1
Standard InChI Key: IRQFPAIJTUMUEG-PRQSBNOCSA-N
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: 761.88 | Molecular Weight (Monoisotopic): 761.4184 | AlogP: -3.76 | #Rotatable Bonds: 11 |
| Polar Surface Area: 324.34 | Molecular Species: BASE | HBA: 11 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.67 | CX Basic pKa: 10.19 | CX LogP: -5.30 | CX LogD: -8.57 |
| Aromatic Rings: 0 | Heavy Atoms: 54 | QED Weighted: 0.07 | Np Likeness Score: 0.53 |
References
| 1. Kowalczyk R, Brimble MA, Callon KE, Watson M, Cornish J.. (2012) How to blast osteoblasts? Novel dicarba analogues of amylin-(1-8) to treat osteoporosis., 20 (20): [PMID:22998786] [10.1016/j.bmc.2012.08.053] |
Source
Source(1):