| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4104655
Max Phase: Preclinical
Molecular Formula: C171H246N48O38S2
Molecular Weight: 3646.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
Standard InChI: InChI=1S/C171H246N48O38S2/c1-7-92(3)140(217-153(242)118(61-64-133(177)223)203-147(236)115(54-34-73-189-171(185)186)201-163(252)130-90-259-91-137(227)195-123(80-99-86-190-106-45-21-18-42-103(99)106)157(246)207-121(76-95-36-12-9-13-37-95)155(244)202-116(62-65-138(228)229)144(233)193-89-136(226)194-120(78-98-56-58-102(221)59-57-98)154(243)212-128(85-139(230)231)161(250)211-127(84-135(179)225)162(251)218-142(94(5)220)167(256)214-129(79-97-40-16-11-17-41-97)168(257)219-74-35-55-131(219)164(253)215-130)165(254)206-112(51-27-31-70-175)152(241)216-141(93(4)8-2)166(255)213-125(82-101-88-192-108-47-23-20-44-105(101)108)159(248)208-122(77-96-38-14-10-15-39-96)156(245)204-117(60-63-132(176)222)150(239)210-126(83-134(178)224)160(249)200-114(53-33-72-188-170(183)184)146(235)198-113(52-32-71-187-169(181)182)148(237)205-119(66-75-258-6)151(240)197-111(50-26-30-69-174)149(238)209-124(81-100-87-191-107-46-22-19-43-104(100)107)158(247)199-110(49-25-29-68-173)145(234)196-109(143(180)232)48-24-28-67-172/h9-23,36-47,56-59,86-88,92-94,109-131,140-142,190-192,220-221H,7-8,24-35,48-55,60-85,89-91,172-175H2,1-6H3,(H2,176,222)(H2,177,223)(H2,178,224)(H2,179,225)(H2,180,232)(H,193,233)(H,194,226)(H,195,227)(H,196,234)(H,197,240)(H,198,235)(H,199,247)(H,200,249)(H,201,252)(H,202,244)(H,203,236)(H,204,245)(H,205,237)(H,206,254)(H,207,246)(H,208,248)(H,209,238)(H,210,239)(H,211,250)(H,212,243)(H,213,255)(H,214,256)(H,215,253)(H,216,241)(H,217,242)(H,218,251)(H,228,229)(H,230,231)(H4,181,182,187)(H4,183,184,188)(H4,185,186,189)/t92-,93-,94+,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,140-,141-,142-/m0/s1
Standard InChI Key: TXDUHWPEAXOFRM-MKFVRFHQSA-N
Associated Targets(Human)
Growth factor receptor-bound protein 7 89 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 3646.28 | Molecular Weight (Monoisotopic): 3643.8234 | 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. Watson GM, Kulkarni K, Sang J, Ma X, Gunzburg MJ, Perlmutter P, Wilce MCJ, Wilce JA.. (2017) Discovery, Development, and Cellular Delivery of Potent and Selective Bicyclic Peptide Inhibitors of Grb7 Cancer Target., 60 (22): [PMID:29083893] [10.1021/acs.jmedchem.7b01320] |
Source
Source(1):