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ID: ALA2007452
Max Phase: Preclinical
Molecular Formula: C31H34ClN5O12
Molecular Weight: 704.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(N2CCOCC2)[nH]c(=O)c(C(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(O)c(C(=O)OCC)c(N3CCOCC3)[nH]c2=O)c1O
Standard InChI: InChI=1S/C31H34ClN5O12/c1-3-48-30(42)22-24(38)20(28(40)33-26(22)35-7-11-46-12-8-35)19(16-5-6-17(32)18(15-16)37(44)45)21-25(39)23(31(43)49-4-2)27(34-29(21)41)36-9-13-47-14-10-36/h5-6,15,19H,3-4,7-14H2,1-2H3,(H2,33,38,40)(H2,34,39,41)
Standard InChI Key: AUDYBDDPCIEKOO-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
NCI-H23 49055 Activities
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SN12C 47755 Activities
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UO-31 46270 Activities
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Malme-3M 44254 Activities
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K562 73714 Activities
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HOP-62 47048 Activities
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MOLT-4 49676 Activities
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NCI/ADR-RES 33767 Activities
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U-251 51189 Activities
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HCC 2998 41480 Activities
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HCT-15 51914 Activities
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NCI-H460 60772 Activities
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SF-295 48000 Activities
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Hs-578T 29457 Activities
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786-0 47912 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
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Properties
| Molecular Weight: 704.09 | Molecular Weight (Monoisotopic): 703.1892 | AlogP: 2.24 | #Rotatable Bonds: 10 |
| Polar Surface Area: 226.86 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.99 | CX Basic pKa: | CX LogP: 1.62 | CX LogD: 0.91 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.13 | Np Likeness Score: -0.60 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):