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ID: ALA4759194
Max Phase: Preclinical
Molecular Formula: C21H28N6O
Molecular Weight: 380.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1c(CN2CCN(C(=O)c3c(C)nn(C)c3C)CC2)nc2ccccc21
Standard InChI: InChI=1S/C21H28N6O/c1-5-27-18-9-7-6-8-17(18)22-19(27)14-25-10-12-26(13-11-25)21(28)20-15(2)23-24(4)16(20)3/h6-9H,5,10-14H2,1-4H3
Standard InChI Key: PHUCKQUYOCBRGC-UHFFFAOYSA-N
Associated Targets(Human)
Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit 4 Activities
AFG3-like protein 2 2 Activities
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NmrA-like family domain-containing protein 1 3 Activities
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Protein farnesyltransferase beta subunit 120 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
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Mechanisms of Action
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Properties
| Molecular Weight: 380.50 | Molecular Weight (Monoisotopic): 380.2325 | AlogP: 2.36 | #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: 5.26 | CX LogP: 1.54 | CX LogD: 1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -2.35 |
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):