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ID: ALA4796132
Max Phase: Preclinical
Molecular Formula: C28H27N7O2
Molecular Weight: 493.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nc(N)nc3c2ccn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
Standard InChI: InChI=1S/C28H27N7O2/c1-37-21-12-8-18(9-13-21)16-31-25-22-14-15-35(26(22)34-28(30)33-25)17-19-6-10-20(11-7-19)27(36)32-24-5-3-2-4-23(24)29/h2-15H,16-17,29H2,1H3,(H,32,36)(H3,30,31,33,34)
Standard InChI Key: JWXHIPSZFWHKFV-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
MDA-MB-468 9477 Activities
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HeLa 62764 Activities
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DLD-1 17511 Activities
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HCT-116 91556 Activities
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Histone deacetylase 1 10854 Activities
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Histone deacetylase 2 3971 Activities
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Histone deacetylase 8 4516 Activities
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HH 160 Activities
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HuT78 515 Activities
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HL-60 67320 Activities
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KG-1 867 Activities
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Histone deacetylase 6747 Activities
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Tubulin 5180 Activities
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NCI-H661 425 Activities
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NCI-H1299 3248 Activities
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A549 127892 Activities
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MES-SA 905 Activities
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MES-SA/Dx5 643 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 493.57 | Molecular Weight (Monoisotopic): 493.2226 | AlogP: 4.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 133.11 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.07 | CX LogP: 4.21 | CX LogD: 3.47 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.23 | Np Likeness Score: -1.20 |
References
| 1. Singh A,Chang TY,Kaur N,Hsu KC,Yen Y,Lin TE,Lai MJ,Lee SB,Liou JP. (2021) CAP rigidification of MS-275 and chidamide leads to enhanced antiproliferative effects mediated through HDAC1, 2 and tubulin polymerization inhibition., 215 [PMID:33588178] [10.1016/j.ejmech.2021.113169] |
Source
Source(1):