ID: ALA4863413
PubChem CID: 164624468
Max Phase: Preclinical
Molecular Formula: C109H147N31O22
Molecular Weight: 2243.57
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)C[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=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(=O)N[C@@H](CCCCN)C(N)=O
Standard InChI: InChI=1S/C109H147N31O22/c1-59(2)47-79(102(158)131-75(32-19-45-122-108(116)117)95(151)128-72(89(113)145)29-14-16-42-110)135-99(155)77(38-40-85(111)142)127-87(144)57-125-94(150)83-56-124-92(148)70-53-69-54-71(55-70)93(149)134-81(51-62-34-36-64-23-10-12-27-67(64)48-62)103(159)139-84(58-141)105(161)132-78(39-41-86(112)143)100(156)137-82(52-63-35-37-65-24-11-13-28-68(65)49-63)104(160)140-88(66-25-8-5-9-26-66)106(162)133-73(30-15-17-43-120-91(69)147)97(153)136-80(50-61-21-6-4-7-22-61)101(157)126-60(3)90(146)129-74(31-18-44-121-107(114)115)96(152)130-76(98(154)138-83)33-20-46-123-109(118)119/h4-13,21-28,34-37,48-49,53-55,59-60,72-84,88,141H,14-20,29-33,38-47,50-52,56-58,110H2,1-3H3,(H2,111,142)(H2,112,143)(H2,113,145)(H,120,147)(H,124,148)(H,125,150)(H,126,157)(H,127,144)(H,128,151)(H,129,146)(H,130,152)(H,131,158)(H,132,161)(H,133,162)(H,134,149)(H,135,155)(H,136,153)(H,137,156)(H,138,154)(H,139,159)(H,140,160)(H4,114,115,121)(H4,116,117,122)(H4,118,119,123)/t60-,72-,73-,74+,75+,76-,77-,78-,79+,80+,81+,82+,83-,84-,88-/m0/s1
Standard InChI Key: KVTINHKUIHBUKU-ZIZIXCCQSA-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: 2243.57 | Molecular Weight (Monoisotopic): 2242.1337 | 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):