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ID: ALA2391709
Max Phase: Preclinical
Molecular Formula: C18H17N5O
Molecular Weight: 319.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N(C)c2nc(N)nc3[nH]c4ccccc4c23)cc1
Standard InChI: InChI=1S/C18H17N5O/c1-23(11-7-9-12(24-2)10-8-11)17-15-13-5-3-4-6-14(13)20-16(15)21-18(19)22-17/h3-10H,1-2H3,(H3,19,20,21,22)
Standard InChI Key: LXPCMMVNRMVBIT-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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SK-MEL-28 (48833 Activities)
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NCI-H522 (44358 Activities)
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SR (39847 Activities)
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K562 (73714 Activities)
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Malme-3M (44254 Activities)
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HOP-92 (41141 Activities)
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NCI-H226 (44470 Activities)
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BT-549 (31254 Activities)
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ACHN (49357 Activities)
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SN12C (47755 Activities)
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LOX IMVI (44321 Activities)
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MDA-MB-231 (73002 Activities)
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NCI-H322M (45589 Activities)
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TK-10 (45540 Activities)
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UO-31 (46270 Activities)
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OVCAR-4 (44535 Activities)
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OVCAR-5 (45555 Activities)
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SNB-19 (46794 Activities)
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786-0 (47912 Activities)
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MOLT-4 (49676 Activities)
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PC-3 (62116 Activities)
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OVCAR-8 (47708 Activities)
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RPMI-8226 (44974 Activities)
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CCRF-CEM (65223 Activities)
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HOP-62 (47048 Activities)
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SF-268 (49410 Activities)
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U-251 (51189 Activities)
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A549 (127892 Activities)
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CAKI-1 (44928 Activities)
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IGROV-1 (47897 Activities)
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SK-MEL-5 (47095 Activities)
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HL-60(TB) (4309 Activities)
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NCI-H23 (49055 Activities)
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DU-145 (51482 Activities)
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HT-29 (80576 Activities)
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NCI-H460 (60772 Activities)
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HCT-116 (91556 Activities)
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UACC-62 (47335 Activities)
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MDA-MB-468 (9477 Activities)
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HCT-15 (51914 Activities)
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SF-295 (48000 Activities)
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COLO 205 (50209 Activities)
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SF-539 (44845 Activities)
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SK-MEL-2 (46422 Activities)
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SW-620 (52400 Activities)
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RXF 393 (41971 Activities)
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M14 (47487 Activities)
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MCF7 (126967 Activities)
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A498 (42825 Activities)
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KM12 (47707 Activities)
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OVCAR-3 (48710 Activities)
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SNB-75 (44215 Activities)
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Hs-578T (29457 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: 319.37 | Molecular Weight (Monoisotopic): 319.1433 | AlogP: 3.47 | #Rotatable Bonds: 3 |
| 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: 3.49 | CX LogD: 3.21 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -0.65 |
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):