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ID: ALA132431
Max Phase: Preclinical
Molecular Formula: C24H24N8O5
Molecular Weight: 504.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)c2ccccc12
Standard InChI: InChI=1S/C24H24N8O5/c1-32(11-12-10-27-21-19(28-12)20(25)30-24(26)31-21)17-8-6-15(13-4-2-3-5-14(13)17)22(35)29-16(23(36)37)7-9-18(33)34/h2-6,8,10,16H,7,9,11H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)
Standard InChI Key: XNZUKUJONMYGIN-UHFFFAOYSA-N
Associated Targets(Human)
HL-60 67320 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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MDA-N 28205 Activities
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SN12C 47755 Activities
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Nuclear receptor coactivator 3 240 Activities
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|---|
NCI-H23 49055 Activities
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ACHN 49357 Activities
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|---|
UO-31 46270 Activities
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|---|
HOP-92 41141 Activities
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|---|
DU-145 51482 Activities
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SF-539 44845 Activities
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|---|
Malme-3M 44254 Activities
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|---|
SK-MEL-5 47095 Activities
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K562 73714 Activities
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|---|
OVCAR-3 48710 Activities
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|---|
A498 42825 Activities
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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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|---|
U-251 51189 Activities
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|---|
NCI/ADR-RES 33767 Activities
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|---|
OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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SNB-19 46794 Activities
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|---|
DMS-273 14108 Activities
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SR 39847 Activities
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MDA-MB-231 73002 Activities
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|---|
TK-10 45540 Activities
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|---|
SW-620 52400 Activities
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M19-MEL 15326 Activities
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|---|
NCI-H522 44358 Activities
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XF498 12972 Activities
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M14 47487 Activities
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KM12 47707 Activities
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RPMI-8226 44974 Activities
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|---|
NCI-H322M 45589 Activities
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|---|
OVCAR-4 44535 Activities
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BT-549 31254 Activities
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|---|
LOX IMVI 44321 Activities
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|---|
Nuclear receptor coactivator 1 241 Activities
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|---|
SK-MEL-2 46422 Activities
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A549 127892 Activities
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KM-20L2 14967 Activities
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HCC 2998 41480 Activities
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SNB-75 44215 Activities
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HCT-15 51914 Activities
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SF-268 49410 Activities
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HCT-116 91556 Activities
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EKVX 44102 Activities
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MCF7 126967 Activities
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LXFL 529 14112 Activities
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DMS-114 15429 Activities
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PC-3 62116 Activities
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SK-OV-3 52876 Activities
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T47D 39041 Activities
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NCI-H460 60772 Activities
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UACC-62 47335 Activities
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MDA-MB-435 38290 Activities
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CAKI-1 44928 Activities
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SF-295 48000 Activities
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IGROV-1 47897 Activities
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Hs-578T 29457 Activities
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SNB-78 14240 Activities
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786-0 47912 Activities
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UACC-257 46019 Activities
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CCRF-CEM 65223 Activities
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DLD-1 17511 Activities
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NCI-H226 44470 Activities
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HT-29 80576 Activities
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SK-MEL-28 48833 Activities
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RXF 393 41971 Activities
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COLO 205 50209 Activities
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SN12K1 1050 Activities
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HOP-18 11577 Activities
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|---|
Sphingomyelin phosphodiesterase 13561 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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|---|
Geminin 128009 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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|---|
TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Dihydrofolate reductase 711 Activities
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|---|
L1210 27553 Activities
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CCRF S-180 1031 Activities
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|---|
Folylpoly-gamma-glutamate synthetase 93 Activities
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|---|
Mus musculus 284745 Activities
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|---|
Dihydrofolate reductase 1239 Activities
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|---|
Dihydrofolate reductase 2343 Activities
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|---|
Alpha trans-inducing protein (VP16) 945 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
P388 20296 Activities
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P388/ADR 1216 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 504.51 | Molecular Weight (Monoisotopic): 504.1870 | AlogP: 1.42 | #Rotatable Bonds: 9 |
| Polar Surface Area: 210.54 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.47 | CX Basic pKa: 2.87 | CX LogP: 0.83 | CX LogD: -5.43 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.22 | Np Likeness Score: -0.52 |
References
| 1. Piper JR, Johnson CA, Maddry JA, Malik ND, McGuire JJ, Otter GM, Sirotnak FM.. (1993) Studies on analogues of classical antifolates bearing the naphthoyl group in place of benzoyl in the side chain., 36 (26): [PMID:8277497] [10.1021/jm00078a004] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(2):