ID: ALA4165141
PubChem CID: 145961413
Max Phase: Preclinical
Molecular Formula: C50H60N8O5
Molecular Weight: 853.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCn1cc(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/C50H60N8O5/c1-5-24-58-31-36(38-21-13-15-23-45(38)58)29-44(49(62)54-40(46(51)59)25-32(2)3)57-48(61)42(27-34-18-10-7-11-19-34)55-50(63)43(28-35-30-53-39-22-14-12-20-37(35)39)56-47(60)41(52-4)26-33-16-8-6-9-17-33/h6-23,30-32,40-44,52-53H,5,24-29H2,1-4H3,(H2,51,59)(H,54,62)(H,55,63)(H,56,60)(H,57,61)/t40-,41+,42-,43+,44+/m0/s1
Standard InChI Key: CWSOMQHLNAVNQT-HSDWMVMWSA-N
Molfile:
RDKit 2D
63 68 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: 853.08 | Molecular Weight (Monoisotopic): 852.4687 | AlogP: 4.86 | #Rotatable Bonds: 22 |
| Polar Surface Area: 192.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.95 | CX Basic pKa: 8.34 | CX LogP: 6.08 | CX LogD: 5.09 |
| Aromatic Rings: 6 | Heavy Atoms: 63 | QED Weighted: 0.05 | Np Likeness Score: -0.18 |
| 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):