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ID: ALA3426785
Max Phase: Preclinical
Molecular Formula: C20H27N7O2S
Molecular Weight: 429.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NCCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21
Standard InChI: InChI=1S/C20H27N7O2S/c1-12(2)22-6-5-7-27-19-17(18(21)23-10-24-19)25-20(27)30-16-9-15-14(28-11-29-15)8-13(16)26(3)4/h8-10,12,22H,5-7,11H2,1-4H3,(H2,21,23,24)
Standard InChI Key: RNRUDSDKXMGQLH-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock protein HSP 90-alpha 4115 Activities
Heat shock protein HSP 90-beta 1689 Activities
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Endoplasmin 514 Activities
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Heat shock protein 75 kDa, mitochondrial 274 Activities
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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 |
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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: 429.55 | Molecular Weight (Monoisotopic): 429.1947 | AlogP: 2.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.35 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.55 | CX LogP: 2.77 | CX LogD: -0.12 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.00 |
References
| 1. Patel HJ, Patel PD, Ochiana SO, Yan P, Sun W, Patel MR, Shah SK, Tramentozzi E, Brooks J, Bolaender A, Shrestha L, Stephani R, Finotti P, Leifer C, Li Z, Gewirth DT, Taldone T, Chiosis G.. (2015) Structure-activity relationship in a purine-scaffold compound series with selectivity for the endoplasmic reticulum Hsp90 paralog Grp94., 58 (9): [PMID:25901531] [10.1021/acs.jmedchem.5b00197] |
Source
Source(1):