ID: ALA2147137
Max Phase: Preclinical
Molecular Formula: C32H55N11O11
Molecular Weight: 769.86
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)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
Standard InChI: InChI=1S/C32H55N11O11/c1-14(25(36)47)37-28(50)19-10-5-6-11-20(39-27(49)18(34)9-7-8-12-33)29(51)41-21(13-22(35)46)30(52)43-23(16(3)44)31(53)38-15(2)26(48)42-24(17(4)45)32(54)40-19/h5-6,14-21,23-24,44-45H,7-13,33-34H2,1-4H3,(H2,35,46)(H2,36,47)(H,37,50)(H,38,53)(H,39,49)(H,40,54)(H,41,51)(H,42,48)(H,43,52)/t14-,15-,16+,17+,18-,19-,20-,21-,23-,24-/m0/s1
Standard InChI Key: DQOQTFWPXQJGIK-RFQCMOAYSA-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: 769.86 | Molecular Weight (Monoisotopic): 769.4083 | AlogP: -6.65 | #Rotatable Bonds: 13 |
| Polar Surface Area: 382.38 | Molecular Species: BASE | HBA: 13 | HBD: 13 |
| #RO5 Violations: 3 | HBA (Lipinski): 22 | HBD (Lipinski): 17 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 20.21 | CX LogP: -8.01 | CX LogD: -11.17 |
| Aromatic Rings: 0 | Heavy Atoms: 54 | QED Weighted: 0.06 | Np Likeness Score: 0.89 |
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):