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ID: ALA2391704
Max Phase: Preclinical
Molecular Formula: C19H19N5O
Molecular Weight: 333.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(N(C)c2nc(N)nc3[nH]c4ccccc4c23)cc1
Standard InChI: InChI=1S/C19H19N5O/c1-3-25-13-10-8-12(9-11-13)24(2)18-16-14-6-4-5-7-15(14)21-17(16)22-19(20)23-18/h4-11H,3H2,1-2H3,(H3,20,21,22,23)
Standard InChI Key: QMKGFBTVQQZEJM-UHFFFAOYSA-N
Associated Targets(Human)
SK-OV-3 (52876 Activities)
HeLa (62764 Activities)
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ABCB1 Tchem P-glycoprotein 1 (14716 Activities)
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TUBB3 Tclin Tubulin beta-3 chain (22 Activities)
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MDA-MB-435 (38290 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: 333.40 | Molecular Weight (Monoisotopic): 333.1590 | AlogP: 3.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.01 | CX Basic pKa: 7.35 | CX LogP: 3.84 | CX LogD: 3.57 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -0.86 |
References
| 1. Gangjee A, Zaware N, Devambatla RK, Raghavan S, Westbrook CD, Dybdal-Hargreaves NF, Hamel E, Mooberry SL.. (2013) Synthesis of N(4)-(substituted phenyl)-N(4)-alkyl/desalkyl-9H-pyrimido[4,5-b]indole-2,4-diamines and identification of new microtubule disrupting compounds that are effective against multidrug resistant cells., 21 (4): [PMID:23332369] [10.1016/j.bmc.2012.12.010] |
Source
Source(1):