ID: ALA449835
Chembl Id: CHEMBL449835
PubChem CID: 25258118
Max Phase: Preclinical
Molecular Formula: C29H44N7O10P
Molecular Weight: 681.68
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCCCC#N)CC(=O)N[C@@H](CC(C)C)C(N)=O
Standard InChI: InChI=1S/C29H44N7O10P/c1-18(2)15-23(27(32)40)34-26(39)17-36(14-6-4-5-13-30)29(42)22(11-12-25(31)38)35-28(41)24(33-19(3)37)16-20-7-9-21(10-8-20)46-47(43,44)45/h7-10,18,22-24H,4-6,11-12,14-17H2,1-3H3,(H2,31,38)(H2,32,40)(H,33,37)(H,34,39)(H,35,41)(H2,43,44,45)/t22-,23-,24-/m0/s1
Standard InChI Key: SORMHCQHVGHCBI-HJOGWXRNSA-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: Protein | 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: 681.68 | Molecular Weight (Monoisotopic): 681.2887 | AlogP: -0.51 | #Rotatable Bonds: 21 |
| Polar Surface Area: 284.34 | Molecular Species: ACID | HBA: 9 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.79 | CX Basic pKa: ┄ | CX LogP: -2.22 | CX LogD: -5.33 |
| Aromatic Rings: 1 | Heavy Atoms: 47 | QED Weighted: 0.06 | Np Likeness Score: -0.23 |
| 1. Choi WJ, Kim SE, Stephen AG, Weidlich I, Giubellino A, Liu F, Worthy KM, Bindu L, Fivash MJ, Nicklaus MC, Bottaro DP, Fisher RJ, Burke TR.. (2009) Identification of Shc Src homology 2 domain-binding peptoid-peptide hybrids., 52 (6): [PMID:19226165] [10.1021/jm800789h] |
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