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ID: ALA305485
Max Phase: Preclinical
Molecular Formula: C20H22N4O4
Molecular Weight: 382.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(NC2=CC3=NCCc4cn(C)c(c43)C2=O)cn1COC
Standard InChI: InChI=1S/C20H22N4O4/c1-4-28-20(26)16-7-13(10-24(16)11-27-3)22-15-8-14-17-12(5-6-21-14)9-23(2)18(17)19(15)25/h7-10,22H,4-6,11H2,1-3H3
Standard InChI Key: IQXZBTLBWMEOGP-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
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Properties
| Molecular Weight: 382.42 | Molecular Weight (Monoisotopic): 382.1641 | AlogP: 2.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.85 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.16 | CX Basic pKa: 6.52 | CX LogP: 1.56 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: 0.57 |
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):