ID: ALA441754
Chembl Id: CHEMBL441754
PubChem CID: 44385060
Max Phase: Preclinical
Molecular Formula: C60H98N18O16
Molecular Weight: 1327.55
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
Standard InChI: InChI=1S/C60H98N18O16/c1-6-33(4)48(55(90)75-43(58(93)94)29-32(2)3)76-52(87)41(30-35-18-20-36(80)21-19-35)74-54(89)45-17-12-28-78(45)57(92)40(15-10-26-68-60(65)66)71-49(84)37(14-9-25-67-59(63)64)70-53(88)44-16-11-27-77(44)56(91)39(13-7-8-24-61)72-51(86)42(31-46(62)81)73-50(85)38(69-34(5)79)22-23-47(82)83/h18-21,32-33,37-45,48,80H,6-17,22-31,61H2,1-5H3,(H2,62,81)(H,69,79)(H,70,88)(H,71,84)(H,72,86)(H,73,85)(H,74,89)(H,75,90)(H,76,87)(H,82,83)(H,93,94)(H4,63,64,67)(H4,65,66,68)/t33-,37+,38+,39+,40+,41+,42+,43+,44+,45+,48+/m1/s1
Standard InChI Key: LWBPHHOZYNJCKG-RULPZMNSSA-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: 1327.55 | Molecular Weight (Monoisotopic): 1326.7408 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Henry JA, Horwell DC, Meecham KG, Rees DC. (1993) A structure-affinity study of the amino acid side-chains in neurotensin : N and C terminal deletions and Ala-scan, 3 (5): [10.1016/S0960-894X(00)80698-8] |
Source(1):
