ID: ALA4874865
PubChem CID: 164629039
Max Phase: Preclinical
Molecular Formula: C105H130ClN29O21
Molecular Weight: 2169.83
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](CC(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](CC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
Standard InChI: InChI=1S/C105H130ClN29O21/c1-55(85(109)139)121-94(148)75(45-58-21-15-28-69(106)43-58)129-92(146)72(31-17-39-118-104(112)113)125-97(151)78(51-82(107)137)131-100(154)80-53-120-88(142)67-48-66-49-68(50-67)89(143)127-76(46-59-33-35-61-22-9-11-26-64(61)41-59)96(150)134-81(54-136)101(155)132-79(52-83(108)138)98(152)130-77(47-60-34-36-62-23-10-12-27-65(62)42-60)99(153)135-84(63-24-7-4-8-25-63)102(156)126-70(29-13-14-37-116-87(66)141)91(145)128-74(44-57-19-5-3-6-20-57)95(149)122-56(2)86(140)123-71(30-16-38-117-103(110)111)90(144)124-73(93(147)133-80)32-18-40-119-105(114)115/h3-12,15,19-28,33-36,41-43,48-50,55-56,70-81,84,136H,13-14,16-18,29-32,37-40,44-47,51-54H2,1-2H3,(H2,107,137)(H2,108,138)(H2,109,139)(H,116,141)(H,120,142)(H,121,148)(H,122,149)(H,123,140)(H,124,144)(H,125,151)(H,126,156)(H,127,143)(H,128,145)(H,129,146)(H,130,152)(H,131,154)(H,132,155)(H,133,147)(H,134,150)(H,135,153)(H4,110,111,117)(H4,112,113,118)(H4,114,115,119)/t55-,56+,70+,71-,72-,73+,74-,75+,76-,77-,78+,79+,80+,81+,84+/m1/s1
Standard InChI Key: ZWNIPROCTFJDDZ-GZLLYPIPSA-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: 2169.83 | Molecular Weight (Monoisotopic): 2167.9685 | 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):