| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4228614
Max Phase: Preclinical
Molecular Formula: C131H155N29O21
Molecular Weight: 2471.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CCCCCOc1c(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc2c3c1CCCN3CCC2)C(=O)NCC(=O)NCC(=O)O)[C@@H](C)O
Standard InChI: InChI=1S/C131H155N29O21/c1-9-77(4)117(153-124(171)99(42-27-62-137-130(132)133)148-110(164)73-140-122(169)85-47-45-84(46-48-85)116-96-59-57-94(146-96)114(82-35-19-12-20-36-82)92-55-53-90(144-92)113(81-33-17-11-18-34-81)91-54-56-93(145-91)115(83-37-21-13-22-38-83)95-58-60-97(116)147-95)128(175)142-74-111(165)149-105(68-80-31-15-10-16-32-80)127(174)152-104(67-76(2)3)126(173)151-100(43-28-63-138-131(134)135)125(172)154-118(79(6)161)129(176)143-78(5)121(168)150-98(123(170)141-72-109(163)139-75-112(166)167)41-24-25-61-136-108(162)44-23-14-26-66-181-120-89-40-30-65-159-64-29-39-86(119(89)159)69-103(120)158-157-102-71-106(179-7)101(70-107(102)180-8)156-155-87-49-51-88(52-50-87)160(177)178/h10-13,15-22,31-38,45-60,69-71,76-79,98-100,104-105,117-118,144,147,161H,9,14,23-30,39-44,61-68,72-75H2,1-8H3,(H,136,162)(H,139,163)(H,140,169)(H,141,170)(H,142,175)(H,143,176)(H,148,164)(H,149,165)(H,150,168)(H,151,173)(H,152,174)(H,153,171)(H,154,172)(H,166,167)(H4,132,133,137)(H4,134,135,138)/b113-90-,113-91-,114-92-,114-94-,115-93-,115-95-,116-96-,116-97-,156-155+,158-157+/t77-,78-,79+,98-,99-,100-,104-,105-,117-,118-/m0/s1
Standard InChI Key: BKVUHBYOVHRXFD-OFHZKPQBSA-N
Associated Targets(Human)
MMP2 Tchem Matrix metalloproteinase-2 (6627 Activities)
MMP14 Tchem Matrix metalloproteinase 14 (1592 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MMP9 Tchem Matrix metalloproteinase 9 (6779 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Mmp9 Matrix metalloproteinase 9 (44 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mmp2 Matrix metalloproteinase-2 (12 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mmp14 Matrix metalloproteinase-14 (1 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 2471.86 | Molecular Weight (Monoisotopic): 2470.1952 | 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. Stallivieri A, Colombeau L, Devy J, Etique N, Chaintreuil C, Myrzakhmetov B, Achard M, Baros F, Arnoux P, Vanderesse R, Frochot C.. (2018) New photodynamic molecular beacons (PMB) as potential cancer-targeted agents in PDT., 26 (3): [PMID:29338907] [10.1016/j.bmc.2017.12.034] |
Source
Source(1):