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ID: ALA2376431
Max Phase: Preclinical
Molecular Formula: C26H37N3
Molecular Weight: 391.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccnc3)ccc21
Standard InChI: InChI=1S/C26H37N3/c1-4-7-8-9-10-11-17-29-21-24(20-28(5-2)6-3)25-18-22(14-15-26(25)29)23-13-12-16-27-19-23/h12-16,18-19,21H,4-11,17,20H2,1-3H3
Standard InChI Key: IUKKXRCAZBNQOY-UHFFFAOYSA-N
Associated Targets(Human)
IMR-90 216 Activities
PC-3 62116 Activities
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MDA-MB-231 73002 Activities
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Isoprenylcysteine carboxyl methyltransferase 596 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: 391.60 | Molecular Weight (Monoisotopic): 391.2987 | AlogP: 6.91 | #Rotatable Bonds: 12 |
| Polar Surface Area: 21.06 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.44 | CX LogP: 6.48 | CX LogD: 4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: -1.26 |
References
| 1. Ramanujulu PM, Yang T, Yap SQ, Wong FC, Casey PJ, Wang M, Go ML.. (2013) Functionalized indoleamines as potent, drug-like inhibitors of isoprenylcysteine carboxyl methyltransferase (Icmt)., 63 [PMID:23514631] [10.1016/j.ejmech.2013.02.007] |
Source
Source(1):