| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2371534
Max Phase: Preclinical
Molecular Formula: C85H106N18O22S2
Molecular Weight: 1796.02
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](NC(=O)[C@@H](CO)NC(=O)CN(CCN)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
Standard InChI: InChI=1S/C85H106N18O22S2/c1-5-7-20-57(93-77(116)62(39-104)90-67(109)38-102(30-29-87)84(123)125-85(6-2)54-35-66-70-50(33-48-18-11-13-21-55(48)91-70)37-103(66)82(121)53(54)41-124-83(85)122)72(111)94-60(32-47-24-26-51(108)27-25-47)75(114)97-63(40-105)78(117)98-64-42-126-127-43-65(80(119)100-68(44(3)106)71(88)110)99-81(120)69(45(4)107)101-73(112)58(23-15-28-86)92-76(115)61(34-49-36-89-56-22-14-12-19-52(49)56)96-74(113)59(95-79(64)118)31-46-16-9-8-10-17-46/h8-14,16-19,21-22,24-27,33,35-36,44-45,57-65,68-69,89,104-108H,5-7,15,20,23,28-32,34,37-43,86-87H2,1-4H3,(H2,88,110)(H,90,109)(H,92,115)(H,93,116)(H,94,111)(H,95,118)(H,96,113)(H,97,114)(H,98,117)(H,99,120)(H,100,119)(H,101,112)/t44-,45-,57+,58+,59+,60-,61-,62-,63-,64-,65-,68+,69+,85+/m1/s1
Standard InChI Key: RTAWWXNDPWAOQA-VTXVFLIOSA-N
Associated Targets(Human)
IMR-32 1082 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 1796.02 | Molecular Weight (Monoisotopic): 1794.7170 | 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: |
References
| 1. Fuselier JA, Sun L, Woltering SN, Murphy WA, Vasilevich N, Coy DH.. (2003) An adjustable release rate linking strategy for cytotoxin-peptide conjugates., 13 (5): [PMID:12617894] [10.1016/s0960-894x(03)00016-7] |
Source
Source(1):