| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3785549
Max Phase: Preclinical
Molecular Formula: C94H173N37O27
Molecular Weight: 2253.65
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
Standard InChI: InChI=1S/C94H173N37O27/c1-46(2)42-63(85(152)114-48(4)73(102)140)126-82(149)61(30-32-66(100)136)122-77(144)55(23-11-15-35-96)120-80(147)59(27-19-39-110-93(105)106)124-87(154)65-29-21-41-131(65)91(158)50(6)116-76(143)54(22-10-14-34-95)117-69(139)44-112-68(138)43-113-88(155)70(51(7)133)128-86(153)64(45-132)127-81(148)56(24-12-16-36-97)121-79(146)58(26-18-38-109-92(103)104)119-75(142)49(5)115-89(156)71(52(8)134)129-84(151)62(31-33-67(101)137)123-78(145)57(25-13-17-37-98)125-90(157)72(53(9)135)130-83(150)60(118-74(141)47(3)99)28-20-40-111-94(107)108/h46-65,70-72,132-135H,10-45,95-99H2,1-9H3,(H2,100,136)(H2,101,137)(H2,102,140)(H,112,138)(H,113,155)(H,114,152)(H,115,156)(H,116,143)(H,117,139)(H,118,141)(H,119,142)(H,120,147)(H,121,146)(H,122,144)(H,123,145)(H,124,154)(H,125,157)(H,126,149)(H,127,148)(H,128,153)(H,129,151)(H,130,150)(H4,103,104,109)(H4,105,106,110)(H4,107,108,111)/t47-,48-,49-,50-,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,70-,71-,72-/m0/s1
Standard InChI Key: SOENCYTZSABTHN-LSFKTUMCSA-N
Associated Targets(Human)
KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)
Molecule Features
| 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 |
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: 2253.65 | Molecular Weight (Monoisotopic): 2252.3302 | 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. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ.. (2016) Recent Progress in Histone Demethylase Inhibitors., 59 (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758] |
Source
Source(1):