ID: ALA5073513
PubChem CID: 166630558
Max Phase: Preclinical
Molecular Formula: C75H95N19O16S
Molecular Weight: 1550.77
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NCCOCCOCC(=O)O
Standard InChI: InChI=1S/C75H95N19O16S/c76-54(36-43-11-2-1-3-12-43)64(100)94-59(37-44-19-20-45-13-4-5-14-46(45)35-44)66(102)88-41-62(97)90-56(16-8-28-84-71(77)78)67(103)92-58(18-10-30-86-73(81)82)69(105)93-57(17-9-29-85-72(79)80)68(104)91-55(65(101)83-31-32-107-33-34-108-42-63(98)99)15-6-7-27-87-74(111)89-47-21-24-51-50(38-47)70(106)110-75(51)52-25-22-48(95)39-60(52)109-61-40-49(96)23-26-53(61)75/h1-5,11-14,19-26,35,38-40,54-59,95-96H,6-10,15-18,27-34,36-37,41-42,76H2,(H,83,101)(H,88,102)(H,90,97)(H,91,104)(H,92,103)(H,93,105)(H,94,100)(H,98,99)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)(H2,87,89,111)/t54-,55-,56-,57-,58-,59-/m0/s1
Standard InChI Key: JQMBFAHKTOKQFX-VKVONCCDSA-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: 1550.77 | Molecular Weight (Monoisotopic): 1549.6925 | 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. Raju M, Kavarthapu R, Anbazhagan R, Hassan SA, Dufau ML.. (2021) Blockade of GRTH/DDX25 Phosphorylation by Cyclic Peptides Provides an Avenue for Developing a Nonhormonal Male Contraceptive., 64 (19.0): [PMID:34601876] [10.1021/acs.jmedchem.1c01201] |
Source(1):