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ID: ALA4286093
Max Phase: Preclinical
Molecular Formula: C44H64N6O5
Molecular Weight: 757.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cccc2ccccc12
Standard InChI: InChI=1S/C44H64N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-29-40(51)48-37(28-21-30-47-44(45)46)42(53)50-38(36-27-20-25-34-24-18-19-26-35(34)36)32-41(52)49-39(43(54)55)31-33-22-15-14-16-23-33/h14-16,18-20,22-27,37-39H,2-13,17,21,28-32H2,1H3,(H,48,51)(H,49,52)(H,50,53)(H,54,55)(H4,45,46,47)/t37-,38-,39-/m0/s1
Standard InChI Key: KOEOPUGYYQQUHH-IGMOWHQGSA-N
Associated Targets(Human)
Calu-3 339 Activities
BT-474 2113 Activities
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A549 127892 Activities
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MCF7 126967 Activities
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MCF-10A 2462 Activities
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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: 757.03 | Molecular Weight (Monoisotopic): 756.4938 | AlogP: 7.43 | #Rotatable Bonds: 28 |
| Polar Surface Area: 186.50 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 3.83 | CX Basic pKa: 11.92 | CX LogP: 6.19 | CX LogD: 6.19 |
| Aromatic Rings: 3 | Heavy Atoms: 55 | QED Weighted: 0.02 | Np Likeness Score: -0.05 |
References
| 1. Naik H, Gauthier T, Singh S, Jois S.. (2018) Design of novel lipidated peptidomimetic conjugates for targeting EGFR heterodimerization in HER2 + cancer., 28 (22): [PMID:30314880] [10.1016/j.bmcl.2018.10.005] |
Source
Source(1):