ID: ALA388207
Chembl Id: CHEMBL388207
PubChem CID: 16748334
Max Phase: Preclinical
Molecular Formula: C38H55N7O8S
Molecular Weight: 769.97
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1COC(=S)NC1CC1)[C@@H](C)O
Standard InChI: InChI=1S/C38H55N7O8S/c1-23(2)33(44-35(49)30(12-6-7-17-39)42-32(48)22-52-29-16-13-25-9-4-5-10-26(25)19-29)36(50)40-20-31(47)43-34(24(3)46)37(51)45-18-8-11-28(45)21-53-38(54)41-27-14-15-27/h4-5,9-10,13,16,19,23-24,27-28,30,33-34,46H,6-8,11-12,14-15,17-18,20-22,39H2,1-3H3,(H,40,50)(H,41,54)(H,42,48)(H,43,47)(H,44,49)/t24-,28+,30+,33+,34+/m1/s1
Standard InChI Key: CRQNZENSIYETIC-DAKCEEIASA-N
| 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: Small molecule | 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: 769.97 | Molecular Weight (Monoisotopic): 769.3833 | AlogP: 1.00 | #Rotatable Bonds: 20 |
| Polar Surface Area: 213.45 | Molecular Species: BASE | HBA: 10 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.67 | CX Basic pKa: 10.19 | CX LogP: -0.17 | CX LogD: -1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 54 | QED Weighted: 0.07 | Np Likeness Score: -0.45 |
| 1. Neffe AT, Bilang M, Grüneberg I, Meyer B.. (2007) Rational optimization of the binding affinity of CD4 targeting peptidomimetics with potential anti HIV activity., 50 (15): [PMID:17602545] [10.1021/jm070206b] |
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