ID: ALA4857709
PubChem CID: 164616963
Max Phase: Preclinical
Molecular Formula: C115H143N29O24
Molecular Weight: 2315.59
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
Standard InChI: InChI=1S/C115H143N29O24/c1-63-96(151)131-80(29-16-46-125-114(119)120)100(155)132-81(30-17-47-126-115(121)122)102(157)141-89(109(164)133-83(41-43-93(148)149)104(159)140-88(58-76-59-123-62-128-76)113(168)144-48-18-31-91(144)111(166)139-85(52-65-34-38-77(146)39-35-65)106(161)130-78(95(118)150)27-12-14-44-116)60-127-98(153)74-55-73-56-75(57-74)99(154)136-86(53-66-32-36-68-21-8-10-25-71(68)49-66)107(162)142-90(61-145)110(165)134-82(40-42-92(117)147)103(158)138-87(54-67-33-37-69-22-9-11-26-72(69)50-67)108(163)143-94(70-23-6-3-7-24-70)112(167)135-79(28-13-15-45-124-97(73)152)101(156)137-84(105(160)129-63)51-64-19-4-2-5-20-64/h2-11,19-26,32-39,49-50,55-57,59,62-63,78-91,94,145-146H,12-18,27-31,40-48,51-54,58,60-61,116H2,1H3,(H2,117,147)(H2,118,150)(H,123,128)(H,124,152)(H,127,153)(H,129,160)(H,130,161)(H,131,151)(H,132,155)(H,133,164)(H,134,165)(H,135,167)(H,136,154)(H,137,156)(H,138,158)(H,139,166)(H,140,159)(H,141,157)(H,142,162)(H,143,163)(H,148,149)(H4,119,120,125)(H4,121,122,126)/t63-,78-,79-,80+,81-,82-,83-,84+,85+,86+,87+,88-,89-,90-,91+,94-/m0/s1
Standard InChI Key: RPMIDHAJNNXNSA-MSLPVVTBSA-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: 2315.59 | Molecular Weight (Monoisotopic): 2314.0861 | 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):