ID: ALA4864726
PubChem CID: 164622679
Max Phase: Preclinical
Molecular Formula: C104H138N28O20
Molecular Weight: 2100.42
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCC[C@H](NC(=O)CNC(=O)C[C@H](CCC)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)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
Standard InChI: InChI=1S/C104H138N28O20/c1-4-6-31-72(91(142)122-71(86(106)137)33-19-43-114-102(107)108)121-84(136)56-117-83(135)54-70(22-5-2)120-99(150)80-55-118-89(140)68-51-67-52-69(53-68)90(141)127-78(49-60-36-38-62-25-13-15-29-65(62)46-60)97(148)131-81(57-133)100(151)125-76(40-41-82(105)134)95(146)129-79(50-61-37-39-63-26-14-16-30-66(63)47-61)98(149)132-85(64-27-11-8-12-28-64)101(152)126-73(32-17-18-42-113-88(67)139)93(144)128-77(48-59-23-9-7-10-24-59)96(147)119-58(3)87(138)123-74(34-20-44-115-103(109)110)92(143)124-75(94(145)130-80)35-21-45-116-104(111)112/h7-16,23-30,36-39,46-47,51-53,58,70-81,85,133H,4-6,17-22,31-35,40-45,48-50,54-57H2,1-3H3,(H2,105,134)(H2,106,137)(H,113,139)(H,117,135)(H,118,140)(H,119,147)(H,120,150)(H,121,136)(H,122,142)(H,123,138)(H,124,143)(H,125,151)(H,126,152)(H,127,141)(H,128,144)(H,129,146)(H,130,145)(H,131,148)(H,132,149)(H4,107,108,114)(H4,109,110,115)(H4,111,112,116)/t58-,70-,71+,72-,73-,74+,75-,76-,77+,78+,79+,80-,81-,85-/m0/s1
Standard InChI Key: YAAILWPUNKJVIN-DYDAQWMOSA-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: 2100.42 | Molecular Weight (Monoisotopic): 2099.0642 | 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):