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ID: ALA4854342
Max Phase: Preclinical
Molecular Formula: C22H23N3O3
Molecular Weight: 377.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(CO)c(CO)c2c3cc4ccccc4cc3c(N3CCOCC3)nn12
Standard InChI: InChI=1S/C22H23N3O3/c1-14-19(12-26)20(13-27)21-17-10-15-4-2-3-5-16(15)11-18(17)22(23-25(14)21)24-6-8-28-9-7-24/h2-5,10-11,26-27H,6-9,12-13H2,1H3
Standard InChI Key: IUTQEYIIYMIJHJ-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: 377.44 | Molecular Weight (Monoisotopic): 377.1739 | AlogP: 2.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.35 | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -0.74 |
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):