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ID: ALA565493
Max Phase: Preclinical
Molecular Formula: C29H45NO5
Molecular Weight: 487.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)CC1
Standard InChI: InChI=1S/C29H45NO5/c1-20(2)27(32)34-22(4)9-16-26(31)30-24-13-11-23(12-14-24)10-7-21(3)8-15-25-17-29(19-33-29)18-28(5,6)35-25/h7-9,15-16,20,22-25H,10-14,17-19H2,1-6H3,(H,30,31)/b15-8+,16-9-,21-7+/t22-,23-,24+,25+,29+/m0/s1
Standard InChI Key: DLBNADSLONGOBH-UIRIJLJZSA-N
Associated Targets(Human)
MDA-MB-468 (9477 Activities)
T47D (39041 Activities)
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BT-549 (31254 Activities)
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MDA-MB-231 (73002 Activities)
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MCF7 (126967 Activities)
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DU-145 (51482 Activities)
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PC-3 (62116 Activities)
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UO-31 (46270 Activities)
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TK-10 (45540 Activities)
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SN12C (47755 Activities)
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RXF 393 (41971 Activities)
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|---|
CAKI-1 (44928 Activities)
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ACHN (49357 Activities)
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A498 (42825 Activities)
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786-0 (47912 Activities)
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SK-OV-3 (52876 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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OVCAR-4 (44535 Activities)
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OVCAR-3 (48710 Activities)
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IGROV-1 (47897 Activities)
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UACC-62 (47335 Activities)
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UACC-257 (46019 Activities)
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SK-MEL-5 (47095 Activities)
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SK-MEL-28 (48833 Activities)
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SK-MEL-2 (46422 Activities)
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M14 (47487 Activities)
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Malme-3M (44254 Activities)
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LOX IMVI (44321 Activities)
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U-251 (51189 Activities)
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SNB-75 (44215 Activities)
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SNB-19 (46794 Activities)
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SF-539 (44845 Activities)
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SF-295 (48000 Activities)
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SF-268 (49410 Activities)
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SW-620 (52400 Activities)
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KM12 (47707 Activities)
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HT-29 (80576 Activities)
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HCT-15 (51914 Activities)
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HCT-116 (91556 Activities)
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HCC 2998 (41480 Activities)
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COLO 205 (50209 Activities)
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NCI-H522 (44358 Activities)
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NCI-H460 (60772 Activities)
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NCI-H322M (45589 Activities)
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NCI-H23 (49055 Activities)
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NCI-H226 (44470 Activities)
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HOP-92 (41141 Activities)
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HOP-62 (47048 Activities)
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EKVX (44102 Activities)
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A549 (127892 Activities)
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SR (39847 Activities)
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MOLT-4 (49676 Activities)
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K562 (73714 Activities)
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HL-60(TB) (4309 Activities)
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CCRF-CEM (65223 Activities)
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HFF (3142 Activities)
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PrEC (20 Activities)
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KARPAS-299 (888 Activities)
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SK-NEP-1 (143 Activities)
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MV4-11 (7307 Activities)
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Ramos (1218 Activities)
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PANC-1 (6144 Activities)
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MIA PaCa-2 (5949 Activities)
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WiDr (1835 Activities)
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JVM-2 (152 Activities)
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|---|
HeLa (62764 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Plasma (6361 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: 487.68 | Molecular Weight (Monoisotopic): 487.3298 | AlogP: 5.42 | #Rotatable Bonds: 9 |
| Polar Surface Area: 77.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.20 | Np Likeness Score: 1.36 |
References
| 1. Lagisetti C, Pourpak A, Goronga T, Jiang Q, Cui X, Hyle J, Lahti JM, Morris SW, Webb TR.. (2009) Synthetic mRNA splicing modulator compounds with in vivo antitumor activity., 52 (22): [PMID:19877647] [10.1021/jm901215m] |
| 2. Lagisetti C, Palacios G, Goronga T, Freeman B, Caufield W, Webb TR.. (2013) Optimization of antitumor modulators of pre-mRNA splicing., 56 (24): [PMID:24325474] [10.1021/jm401370h] |
Source
Source(1):