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ID: ALA69116
Max Phase: Preclinical
Molecular Formula: C30H38N8O5
Molecular Weight: 590.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCn1cc(NC(=O)c2cc(NC3=CC4=NCCc5cn(C)c(c54)C3=O)cn2COC)cc1C(=O)NCCCN(C)C
Standard InChI: InChI=1S/C30H38N8O5/c1-35(2)10-6-8-32-29(40)24-12-21(16-37(24)17-42-4)34-30(41)25-11-20(15-38(25)18-43-5)33-23-13-22-26-19(7-9-31-22)14-36(3)27(26)28(23)39/h11-16,33H,6-10,17-18H2,1-5H3,(H,32,40)(H,34,41)
Standard InChI Key: ZGRCONLVQKNBKO-UHFFFAOYSA-N
Associated Targets(Human)
KB (17409 Activities)
HCT-116 (91556 Activities)
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MCF7 (126967 Activities)
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Associated Targets(non-human)
L1210 (27553 Activities)
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L1210/Adr (18 Activities)
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CHO (4503 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 590.69 | Molecular Weight (Monoisotopic): 590.2965 | AlogP: 2.31 | #Rotatable Bonds: 13 |
| Polar Surface Area: 136.15 | Molecular Species: BASE | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.18 | CX Basic pKa: 9.29 | CX LogP: 0.62 | CX LogD: -1.23 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.26 | Np Likeness Score: 0.03 |
References
| 1. Zhao R, Oreski B, William Lown J. (1996) Synthesis and biological evaluation of hybrid molecules containing the pyrroloquinoline nucleus and DNA-minor groove binders, 6 (18): [10.1016/0960-894X(96)00395-2] |
Source
Source(1):