ID: ALA4175749
PubChem CID: 145971194
Max Phase: Preclinical
Molecular Formula: C51H62N8O5
Molecular Weight: 867.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCn1cc(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/C51H62N8O5/c1-5-6-25-59-32-37(39-22-14-16-24-46(39)59)30-45(50(63)55-41(47(52)60)26-33(2)3)58-49(62)43(28-35-19-11-8-12-20-35)56-51(64)44(29-36-31-54-40-23-15-13-21-38(36)40)57-48(61)42(53-4)27-34-17-9-7-10-18-34/h7-24,31-33,41-45,53-54H,5-6,25-30H2,1-4H3,(H2,52,60)(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t41-,42+,43-,44+,45+/m0/s1
Standard InChI Key: NUTKRFLCOCQKQW-JXXGGQSTSA-N
Molfile:
RDKit 2D
64 69 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: 867.11 | Molecular Weight (Monoisotopic): 866.4843 | AlogP: 5.25 | #Rotatable Bonds: 23 |
| 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: 11.94 | CX Basic pKa: 8.34 | CX LogP: 6.53 | CX LogD: 5.54 |
| Aromatic Rings: 6 | Heavy Atoms: 64 | QED Weighted: 0.05 | Np Likeness Score: -0.19 |
| 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):