ID: ALA3085908
PubChem CID: 76320735
Max Phase: Preclinical
Molecular Formula: C175H289N47O34
Molecular Weight: 3595.53
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C
Standard InChI: InChI=1S/C175H289N47O34/c1-14-107(11)143(167(249)194-100-139(226)216-140(104(5)6)168(250)215-135(102-224)164(246)220-144(108(12)15-2)172(254)222-92-54-78-137(222)166(248)213-133(173(255)256)98-114-63-29-20-30-64-114)219-170(252)142(106(9)10)217-156(238)125(76-52-90-193-175(190)191)204-165(247)136-77-53-91-221(136)171(253)126(74-40-50-88-185)206-152(234)119(69-35-45-83-180)203-159(241)130(96-112-59-25-18-26-60-112)211-161(243)131(97-113-61-27-19-28-62-113)209-154(236)121(71-37-47-85-182)198-148(230)116(66-32-42-80-177)196-145(227)109(13)195-147(229)124(75-51-89-192-174(188)189)200-149(231)117(67-33-43-81-178)197-151(233)123(73-39-49-87-184)205-169(251)141(105(7)8)218-163(245)134(101-223)214-162(244)132(99-138(187)225)212-155(237)122(72-38-48-86-183)201-157(239)127(93-103(3)4)208-153(235)120(70-36-46-84-181)199-150(232)118(68-34-44-82-179)202-158(240)129(95-111-57-23-17-24-58-111)210-160(242)128(94-110-55-21-16-22-56-110)207-146(228)115(186)65-31-41-79-176/h16-30,55-64,103-109,115-137,140-144,223-224H,14-15,31-54,65-102,176-186H2,1-13H3,(H2,187,225)(H,194,249)(H,195,229)(H,196,227)(H,197,233)(H,198,230)(H,199,232)(H,200,231)(H,201,239)(H,202,240)(H,203,241)(H,204,247)(H,205,251)(H,206,234)(H,207,228)(H,208,235)(H,209,236)(H,210,242)(H,211,243)(H,212,237)(H,213,248)(H,214,244)(H,215,250)(H,216,226)(H,217,238)(H,218,245)(H,219,252)(H,220,246)(H,255,256)(H4,188,189,192)(H4,190,191,193)/t107-,108-,109-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,140-,141-,142-,143-,144-/m0/s1
Standard InChI Key: XEOMOVOQHQOFEP-NDMPBQPHSA-N
Molfile:
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34.2425 -19.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6380 -21.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 3595.53 | Molecular Weight (Monoisotopic): 3593.2330 | 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. Li SA, Xiang Y, Wang YJ, Liu J, Lee WH, Zhang Y.. (2013) Naturally occurring antimicrobial peptide OH-CATH30 selectively regulates the innate immune response to protect against sepsis., 56 (22): [PMID:24151910] [10.1021/jm401134n] |
Source(1):