ID: ALA4168560
PubChem CID: 145954378
Max Phase: Preclinical
Molecular Formula: C48H56N8O5
Molecular Weight: 825.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CC(C)C)C(N)=O
Standard InChI: InChI=1S/C48H56N8O5/c1-30(2)23-38(44(49)57)52-47(60)42(27-34-29-56(4)43-22-14-12-20-36(34)43)55-46(59)40(25-32-17-9-6-10-18-32)53-48(61)41(26-33-28-51-37-21-13-11-19-35(33)37)54-45(58)39(50-3)24-31-15-7-5-8-16-31/h5-22,28-30,38-42,50-51H,23-27H2,1-4H3,(H2,49,57)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/t38-,39+,40-,41+,42+/m0/s1
Standard InChI Key: UGKJHIFSCKUAKA-CTLZPSQBSA-N
Molfile:
RDKit 2D
61 66 0 0 0 0 0 0 0 0999 V2000
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1 2 1 0
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3 5 1 1
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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: 825.03 | Molecular Weight (Monoisotopic): 824.4374 | AlogP: 3.99 | #Rotatable Bonds: 20 |
| 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: 11.94 | CX Basic pKa: 8.34 | CX LogP: 5.20 | CX LogD: 4.21 |
| Aromatic Rings: 6 | Heavy Atoms: 61 | QED Weighted: 0.06 | Np Likeness Score: -0.05 |
| 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):