| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2431002
Max Phase: Preclinical
Molecular Formula: C95H123N15O27
Molecular Weight: 1907.11
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCCNC(=O)CCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
Standard InChI: InChI=1S/C95H123N15O27/c1-8-9-23-60(104-88(127)58(96)41-53-45-100-59-24-14-13-21-55(53)59)90(129)106-63(34-36-74(117)118)89(128)102-48(4)86(125)101-49(5)87(126)109-66(40-52-29-31-54(112)32-30-52)93(132)107-62(33-35-71(97)114)92(131)105-61(91(130)110-67(39-51-19-11-10-12-20-51)94(133)108-65(85(98)124)38-47(2)3)25-15-16-37-99-72(115)27-18-28-73(116)103-64-42-75(136-50(6)80(64)119)137-69-44-95(134,70(113)46-111)43-57-77(69)84(123)79-78(82(57)121)81(120)56-22-17-26-68(135-7)76(56)83(79)122/h10-14,17,19-22,24,26,29-32,45,47-50,58,60-67,69,75,80,100,111-112,119,121,123,134H,8-9,15-16,18,23,25,27-28,33-44,46,96H2,1-7H3,(H2,97,114)(H2,98,124)(H,99,115)(H,101,125)(H,102,128)(H,103,116)(H,104,127)(H,105,131)(H,106,129)(H,107,132)(H,108,133)(H,109,126)(H,110,130)(H,117,118)/t48-,49-,50-,58-,60+,61+,62-,63-,64-,65-,66-,67-,69-,75-,80+,95-/m0/s1
Standard InChI Key: MFODIRPNXCSIFT-CHTMHLENSA-N
Associated Targets(Human)
MDA-MB-435 38290 Activities
HUVEC 11049 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF-10A 2462 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serum 1292 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: Unknown | 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: 1907.11 | Molecular Weight (Monoisotopic): 1905.8713 | 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. Soudy R, Chen C, Kaur K.. (2013) Novel peptide-doxorubucin conjugates for targeting breast cancer cells including the multidrug resistant cells., 56 (19): [PMID:24028446] [10.1021/jm400647r] |
Source
Source(1):