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ID: ALA4879183
Max Phase: Preclinical
Molecular Formula: C28H34N4O2
Molecular Weight: 458.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(CO)c(CO)c2c3cc4ccccc4cc3c(N3CCC(N4CCCCC4)CC3)nn12
Standard InChI: InChI=1S/C28H34N4O2/c1-19-25(17-33)26(18-34)27-23-15-20-7-3-4-8-21(20)16-24(23)28(29-32(19)27)31-13-9-22(10-14-31)30-11-5-2-6-12-30/h3-4,7-8,15-16,22,33-34H,2,5-6,9-14,17-18H2,1H3
Standard InChI Key: DLUXMEJVSXHWEI-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
CEM-VLB 63 Activities
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NCI-H460 60772 Activities
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A549 127892 Activities
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NCI-H520 551 Activities
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NCI-H226 44470 Activities
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NCI-H2170 227 Activities
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NCI-H1975 4994 Activities
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NCI-H1650 1118 Activities
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NCI-H1417 138 Activities
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NCI-H211 20 Activities
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NCI-H146 92 Activities
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NCI-H82 178 Activities
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NCI-H526 216 Activities
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HCT-116 91556 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: Unknown | 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: 458.61 | Molecular Weight (Monoisotopic): 458.2682 | AlogP: 4.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.24 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.78 | CX LogP: 3.73 | CX LogD: 1.38 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -0.62 |
References
| 1. Chen TL, Patel AS, Jain V, Kuppusamy R, Lin YW, Hou MH, Su TL, Lee TC.. (2021) Discovery of Oral Anticancer 1,2-Bis(hydroxymethyl)benzo[g]pyrrolo[2,1-a]phthalazine Hybrids That Inhibit Angiogenesis and Induce DNA Cross-Links., 64 (17.0): [PMID:34459195] [10.1021/acs.jmedchem.0c01733] |
Source
Source(1):