ID: ALA5085346
PubChem CID: 166632848
Max Phase: Preclinical
Molecular Formula: C75H93N19O15S
Molecular Weight: 1532.75
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCCOCCNC(=O)[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
Standard InChI: InChI=1S/C75H93N19O15S/c76-71(77)83-28-8-16-55-66(101)92-57(18-10-30-85-73(80)81)68(103)93-56(17-9-29-84-72(78)79)67(102)91-54(15-6-7-27-86-74(110)88-47-21-24-51-50(38-47)70(105)109-75(51)52-25-22-48(95)39-60(52)108-61-40-49(96)23-26-53(61)75)64(99)82-31-32-106-33-34-107-42-63(98)90-59(36-43-11-2-1-3-12-43)69(104)94-58(65(100)87-41-62(97)89-55)37-44-19-20-45-13-4-5-14-46(45)35-44/h1-5,11-14,19-26,35,38-40,54-59,95-96H,6-10,15-18,27-34,36-37,41-42H2,(H,82,99)(H,87,100)(H,89,97)(H,90,98)(H,91,102)(H,92,101)(H,93,103)(H,94,104)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)(H2,86,88,110)/t54-,55+,56+,57+,58+,59+/m1/s1
Standard InChI Key: SCANFJUPLGOPSY-DLFRUKMLSA-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: 1532.75 | Molecular Weight (Monoisotopic): 1531.6819 | 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):