| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4126479
Max Phase: Preclinical
Molecular Formula: C174H234N30O31S2
Molecular Weight: 3306.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(CC(=O)NC(CCCCNC(=O)C(CCCCNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)CN)NC(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN[C@H](C)c2ccccc2)[C@H](C)c2ccccc2)C(=O)NCCCCC(NC(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN[C@H](C)c2ccccc2)[C@H](C)c2ccccc2)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(N)=O)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN[C@H](C)c2ccccc2)[C@H](C)c2ccccc2)cc1
Standard InChI: InChI=1S/C174H234N30O31S2/c1-117(129-44-18-12-19-45-129)184-96-157(209)199(102-126-69-78-147-150(92-126)233-114-230-147)108-163(215)202(120(4)132-50-24-15-25-51-132)111-160(212)196(99-123-63-72-135(227-7)73-64-123)105-154(206)188-139(168(220)182-88-43-36-62-142(170(222)193-145(59-33-40-86-178)173(225)194-143(57-31-38-84-176)171(223)191-138(166(180)218)81-90-236-10)190-156(208)107-198(101-125-67-76-137(229-9)77-68-125)162(214)113-204(122(6)134-54-28-17-29-55-134)165(217)110-201(104-128-71-80-149-152(94-128)235-116-232-149)159(211)98-186-119(3)131-48-22-14-23-49-131)60-34-41-87-181-167(219)140(61-35-42-89-183-169(221)141(56-30-37-83-175)192-172(224)144(58-32-39-85-177)195-174(226)146(82-91-237-11)187-153(205)95-179)189-155(207)106-197(100-124-65-74-136(228-8)75-66-124)161(213)112-203(121(5)133-52-26-16-27-53-133)164(216)109-200(103-127-70-79-148-151(93-127)234-115-231-148)158(210)97-185-118(2)130-46-20-13-21-47-130/h12-29,44-55,63-80,92-94,117-122,138-146,184-186H,30-43,56-62,81-91,95-116,175-179H2,1-11H3,(H2,180,218)(H,181,219)(H,182,220)(H,183,221)(H,187,205)(H,188,206)(H,189,207)(H,190,208)(H,191,223)(H,192,224)(H,193,222)(H,194,225)(H,195,226)/t117-,118-,119-,120-,121-,122-,138?,139?,140?,141?,142?,143?,144?,145?,146?/m1/s1
Standard InChI Key: ULVMFVHRRHTDCE-BZIUZQKOSA-N
Associated Targets(Human)
HCC4017 (113 Activities)
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: 3306.10 | Molecular Weight (Monoisotopic): 3303.7098 | 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. Shukla SP, Manarang JC, Udugamasooriya DG.. (2017) A unique mid-sequence linker used to multimerize the lipid-phosphatidylserine (PS) binding peptide-peptoid hybrid PPS1., 137 [PMID:28551176] [10.1016/j.ejmech.2017.05.040] |
Source
Source(1):