ID: ALA4873891
PubChem CID: 164619912
Max Phase: Preclinical
Molecular Formula: C112H140N28O21
Molecular Weight: 2214.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)C[C@@H](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](CO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
Standard InChI: InChI=1S/C112H140N28O21/c1-61(2)47-82(102(154)138-89(60-142)108(160)136-85(53-65-36-39-68-24-11-14-29-72(68)49-65)103(155)127-77(92(114)144)32-18-44-122-110(115)116)133-106(158)87-58-125-95(147)75-55-74-56-76(57-75)96(148)132-84(52-64-35-38-67-23-10-13-28-71(67)48-64)104(156)139-88(59-141)107(159)130-81(41-42-90(113)143)100(152)135-86(54-66-37-40-69-25-12-15-30-73(69)50-66)105(157)140-91(70-26-8-5-9-27-70)109(161)131-78(31-16-17-43-121-94(74)146)98(150)134-83(51-63-21-6-4-7-22-63)101(153)126-62(3)93(145)128-79(33-19-45-123-111(117)118)97(149)129-80(99(151)137-87)34-20-46-124-112(119)120/h4-15,21-30,35-40,48-50,55-57,61-62,77-89,91,141-142H,16-20,31-34,41-47,51-54,58-60H2,1-3H3,(H2,113,143)(H2,114,144)(H,121,146)(H,125,147)(H,126,153)(H,127,155)(H,128,145)(H,129,149)(H,130,159)(H,131,161)(H,132,148)(H,133,158)(H,134,150)(H,135,152)(H,136,160)(H,137,151)(H,138,154)(H,139,156)(H,140,157)(H4,115,116,122)(H4,117,118,123)(H4,119,120,124)/t62-,77+,78-,79+,80-,81-,82+,83+,84+,85+,86+,87-,88-,89-,91-/m0/s1
Standard InChI Key: DRWDETUYBVQQHD-OWQGGRMHSA-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 |
|---|
| 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: 2214.53 | Molecular Weight (Monoisotopic): 2213.0748 | 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):