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ID: ALA4758112
Max Phase: Preclinical
Molecular Formula: C24H34N6O
Molecular Weight: 422.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(C)c1C(=O)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1
Standard InChI: InChI=1S/C24H34N6O/c1-17-22(18(2)27(6)26-17)23(31)29-13-11-28(12-14-29)15-21-25-19-9-7-8-10-20(19)30(21)16-24(3,4)5/h7-10H,11-16H2,1-6H3
Standard InChI Key: YHWDDYZFKUHHMW-UHFFFAOYSA-N
Associated Targets(Human)
AFG3-like protein 2 2 Activities
NmrA-like family domain-containing protein 1 3 Activities
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Protein farnesyltransferase beta subunit 120 Activities
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Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit 4 Activities
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Associated Targets(non-human)
Human immunodeficiency virus 1 70413 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: 422.58 | Molecular Weight (Monoisotopic): 422.2794 | AlogP: 3.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.17 | CX LogP: 2.81 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -2.08 |
References
| 1. Bukhtiyarova M,Cook EM,Hancock PJ,Hruza AW,Shaw AW,Adam GC,Barnard RJO,McKenna PM,Holloway MK,Bell IM,Carroll S,Cornella-Taracido I,Cox CD,Kutchukian PS,Powell DA,Strickland C,Trotter BW,Tudor M,Wolkenberg S,Li J,Tellers DM. (2021) Discovery of an Anion-Dependent Farnesyltransferase Inhibitor from a Phenotypic Screen., 12 (1.0): [PMID:33488970] [10.1021/acsmedchemlett.0c00551] |
Source
Source(1):