ID: ALA4874525
PubChem CID: 164626303
Max Phase: Preclinical
Molecular Formula: C98H124N24O23S2
Molecular Weight: 2070.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)N[C@H](c3cccc4ccccc34)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](c3cccc4ccccc34)CC(=O)N2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O
Standard InChI: InChI=1S/C98H124N24O23S2/c1-3-53(2)81-92(141)114-70(50-123)87(136)113-68(47-79(127)128)85(134)118-84(133)67(44-55-23-8-5-9-24-55)111-89(138)72-52-147-146-51-71(88(137)110-66(43-54-21-6-4-7-22-54)83(132)112-69(48-80(129)130)86(135)119-98(145)122-42-20-37-75(122)94(143)121-41-19-36-74(121)91(140)117-81)108-77(125)45-64(60-31-14-27-56-25-10-12-29-58(56)60)109-82(131)62(33-16-38-103-95(99)100)106-78(126)49-105-90(139)73-35-18-40-120(73)93(142)63(34-17-39-104-96(101)102)107-76(124)46-65(115-97(144)116-72)61-32-15-28-57-26-11-13-30-59(57)61/h4-15,21-32,53,62-75,81,123H,3,16-20,33-52H2,1-2H3,(H,105,139)(H,106,126)(H,107,124)(H,108,125)(H,109,131)(H,110,137)(H,111,138)(H,112,132)(H,113,136)(H,114,141)(H,117,140)(H,127,128)(H,129,130)(H4,99,100,103)(H4,101,102,104)(H2,115,116,144)(H,118,133,134)(H,119,135,145)/t53-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-/m0/s1
Standard InChI Key: SFTUAZKZSFNPLY-KCKACOSDSA-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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| 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: 2070.35 | Molecular Weight (Monoisotopic): 2068.8713 | 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):