ID: ALA4164039
PubChem CID: 145956585
Max Phase: Preclinical
Molecular Formula: C52H62N8O5
Molecular Weight: 879.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC(C)(C)n1cc(C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC)C(=O)N[C@@H](CC(C)C)C(N)=O)c2ccccc21
Standard InChI: InChI=1S/C52H62N8O5/c1-7-52(4,5)60-32-37(39-23-15-17-25-46(39)60)30-45(50(64)56-41(47(53)61)26-33(2)3)59-49(63)43(28-35-20-12-9-13-21-35)57-51(65)44(29-36-31-55-40-24-16-14-22-38(36)40)58-48(62)42(54-6)27-34-18-10-8-11-19-34/h7-25,31-33,41-45,54-55H,1,26-30H2,2-6H3,(H2,53,61)(H,56,64)(H,57,65)(H,58,62)(H,59,63)/t41-,42+,43-,44+,45+/m0/s1
Standard InChI Key: SKKNGFBJNPJAFT-JXXGGQSTSA-N
Molfile:
RDKit 2D
65 70 0 0 0 0 0 0 0 0999 V2000
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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: 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: 879.12 | Molecular Weight (Monoisotopic): 878.4843 | AlogP: 5.37 | #Rotatable Bonds: 22 |
| Polar Surface Area: 192.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 11.95 | CX Basic pKa: 8.34 | CX LogP: 6.63 | CX LogD: 5.64 |
| Aromatic Rings: 6 | Heavy Atoms: 65 | QED Weighted: 0.04 | Np Likeness Score: 0.09 |
| 1. Haitham Abusara O, Freeman S, Aojula HS.. (2017) Pentapeptides for the treatment of small cell lung cancer: Optimisation by Nind-alkyl modification of the tryptophan side chain., 137 [PMID:28595067] [10.1016/j.ejmech.2017.05.053] |
Source(1):