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ID: ALA69092
Max Phase: Preclinical
Molecular Formula: C23H30N6O3
Molecular Weight: 438.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCn1cc(NC2=CC3=NCCc4cn(C)c(c43)C2=O)cc1C(=O)NCCCN(C)C
Standard InChI: InChI=1S/C23H30N6O3/c1-27(2)9-5-7-25-23(31)19-10-16(13-29(19)14-32-4)26-18-11-17-20-15(6-8-24-17)12-28(3)21(20)22(18)30/h10-13,26H,5-9,14H2,1-4H3,(H,25,31)
Standard InChI Key: CLZJQAQWLLOGMY-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: 438.53 | Molecular Weight (Monoisotopic): 438.2379 | AlogP: 1.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 92.89 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.20 | CX Basic pKa: 9.29 | CX LogP: 0.24 | CX LogD: -1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: 0.21 |
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):