| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2336424
Max Phase: Preclinical
Molecular Formula: C35H46N8O3
Molecular Weight: 626.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
Standard InChI: InChI=1S/C35H46N8O3/c1-24-19-25(20-27-22-36-39-32(24)27)21-31(33(44)41-15-9-28(10-16-41)40-13-5-2-6-14-40)38-34(45)42-17-11-29(12-18-42)43-23-26-7-3-4-8-30(26)37-35(43)46/h3-4,7-8,19-20,22,28-29,31H,2,5-6,9-18,21,23H2,1H3,(H,36,39)(H,37,46)(H,38,45)
Standard InChI Key: MMNFZCWXLBJTKN-UHFFFAOYSA-N
Associated Targets(Human)
Calcitonin gene-related peptide type 1 receptor 1509 Activities
Cytochrome P450 3A4 53859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Callithrix jacchus 111 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 626.81 | Molecular Weight (Monoisotopic): 626.3693 | AlogP: 4.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.91 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.28 | CX Basic pKa: 9.62 | CX LogP: 2.28 | CX LogD: 0.07 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.37 | Np Likeness Score: -0.99 |
References
| 1. Han X, Civiello RL, Conway CM, Cook DA, Davis CD, Degnan AP, Jiang XJ, Macci R, Mathias NR, Moench P, Pin SS, Schartman R, Signor LJ, Thalody G, Tora G, Whiterock V, Xu C, Macor JE, Dubowchik GM.. (2013) The synthesis and SAR of calcitonin gene-related peptide (CGRP) receptor antagonists derived from tyrosine surrogates. Part 2., 23 (6): [PMID:23402880] [10.1016/j.bmcl.2013.01.011] |
Source
Source(1):