ID: ALA4878771
PubChem CID: 164629209
Max Phase: Preclinical
Molecular Formula: C73H87N17O11S2
Molecular Weight: 1442.74
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](c2cccc3ccccc23)NC(=O)N[C@H]2CSSC[C@H](NC(=O)C[C@H](c3cccc4ccccc34)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)[C@H](Cc1ccccc1)NC2=O
Standard InChI: InChI=1S/C73H87N17O11S2/c74-71(75)78-33-13-29-51-63(93)83-53(49-27-11-23-45-21-7-9-25-47(45)49)39-62(92)81-57-41-102-103-42-58(67(97)85-56(38-44-19-5-2-6-20-44)65(95)88-64(94)55(84-66(57)96)37-43-17-3-1-4-18-43)87-73(101)86-54(50-28-12-24-46-22-8-10-26-48(46)50)40-61(91)80-52(30-14-34-79-72(76)77)69(99)90-36-16-32-60(90)70(100)89-35-15-31-59(89)68(98)82-51/h1-12,17-28,51-60H,13-16,29-42H2,(H,80,91)(H,81,92)(H,82,98)(H,83,93)(H,84,96)(H,85,97)(H4,74,75,78)(H4,76,77,79)(H2,86,87,101)(H,88,94,95)/t51-,52-,53+,54+,55-,56-,57-,58-,59+,60-/m0/s1
Standard InChI Key: LZENMMPZQJXMST-AAPQITJBSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1442.74 | Molecular Weight (Monoisotopic): 1441.6212 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Singh SS, Mattheolabakis G, Gu X, Withers S, Dahal A, Jois S.. (2021) A grafted peptidomimetic for EGFR heterodimerization inhibition: Implications in NSCLC models., 216 [PMID:33667849] [10.1016/j.ejmech.2021.113312] |
Source(1):