ID: ALA4872992
PubChem CID: 164625288
Max Phase: Preclinical
Molecular Formula: C68H104N18O20S2
Molecular Weight: 1557.82
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)N[C@@H](Cc3ccccc3)C(=O)N2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N([C@@H](CO)C(=O)O)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
Standard InChI: InChI=1S/C68H104N18O20S2/c1-6-35(3)51-64(102)84-27-16-23-47(84)63(101)83-26-14-21-45(83)60(98)81-52(36(4)7-2)65(103)86(48(32-87)66(104)105)62(100)40(19-11-12-24-69)75-61(99)53(37(5)88)82-58(96)44-34-108-107-33-43(57(95)80-51)78-56(94)41(29-38-17-9-8-10-18-38)79-68(106)85-28-15-22-46(85)59(97)76-42(30-50(90)91)54(92)73-31-49(89)74-39(55(93)77-44)20-13-25-72-67(70)71/h8-10,17-18,35-37,39-48,51-53,87-88H,6-7,11-16,19-34,69H2,1-5H3,(H,73,92)(H,74,89)(H,75,99)(H,76,97)(H,77,93)(H,78,94)(H,79,106)(H,80,95)(H,81,98)(H,82,96)(H,90,91)(H,104,105)(H4,70,71,72)/t35-,36-,37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1
Standard InChI Key: NOHQUDCXCMIREP-XXMUMREMSA-N
Molfile:
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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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| 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: 1557.82 | Molecular Weight (Monoisotopic): 1556.7116 | 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):