ID: ALA4863517
PubChem CID: 164621678
Max Phase: Preclinical
Molecular Formula: C108H138FN29O20
Molecular Weight: 2181.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H](CC(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C[C@H](CCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1
Standard InChI: InChI=1S/C108H138FN29O20/c1-59(46-87(141)128-80(90(112)143)49-62-32-36-73(109)37-33-62)124-95(148)75(27-15-43-120-106(113)114)127-88(142)56-74(40-41-110)126-103(156)84-57-123-93(146)71-53-70-54-72(55-71)94(147)133-82(51-63-30-34-65-20-9-11-24-68(65)47-63)101(154)137-85(58-139)104(157)131-79(38-39-86(111)140)99(152)135-83(52-64-31-35-66-21-10-12-25-69(66)48-64)102(155)138-89(67-22-7-4-8-23-67)105(158)132-76(26-13-14-42-119-92(70)145)97(150)134-81(50-61-18-5-3-6-19-61)100(153)125-60(2)91(144)129-77(28-16-44-121-107(115)116)96(149)130-78(98(151)136-84)29-17-45-122-108(117)118/h3-12,18-25,30-37,47-48,53-55,59-60,74-85,89,139H,13-17,26-29,38-46,49-52,56-58,110H2,1-2H3,(H2,111,140)(H2,112,143)(H,119,145)(H,123,146)(H,124,148)(H,125,153)(H,126,156)(H,127,142)(H,128,141)(H,129,144)(H,130,149)(H,131,157)(H,132,158)(H,133,147)(H,134,150)(H,135,152)(H,136,151)(H,137,154)(H,138,155)(H4,113,114,120)(H4,115,116,121)(H4,117,118,122)/t59-,60+,74+,75-,76+,77-,78+,79+,80+,81-,82-,83-,84+,85+,89+/m1/s1
Standard InChI Key: DGZCAIYRSIPCMK-YYXMRYJWSA-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 |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 2181.47 | Molecular Weight (Monoisotopic): 2180.0657 | 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. Buyanova M, Cai S, Cooper J, Rhodes C, Salim H, Sahni A, Upadhyaya P, Yang R, Sarkar A, Li N, Wang QE, Pei D.. (2021) Discovery of a Bicyclic Peptidyl Pan-Ras Inhibitor., 64 (17.0): [PMID:34415745] [10.1021/acs.jmedchem.1c01130] |
Source(1):