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ID: ALA439592
Max Phase: Preclinical
Molecular Formula: C29H25N3O7
Molecular Weight: 527.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)/C=C/c4ccco4)ccc3nc2-1
Standard InChI: InChI=1S/C29H25N3O7/c1-2-29(36)22-14-24-26-18(15-32(24)27(34)21(22)16-39-28(29)35)12-17-13-20(5-7-23(17)31-26)38-11-9-30-25(33)8-6-19-4-3-10-37-19/h3-8,10,12-14,36H,2,9,11,15-16H2,1H3,(H,30,33)/b8-6+
Standard InChI Key: BRZNZHYZJBNTGZ-SOFGYWHQSA-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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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: 527.53 | Molecular Weight (Monoisotopic): 527.1693 | AlogP: 2.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 132.89 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 3.15 | CX LogP: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.19 | Np Likeness Score: 0.22 |
References
| 1. Zhao R, Oreski B, Lown J. (1995) Synthesis and antitumor activity of camptothecin derivatives bearing five-membered heterocycle containing 10-substituents, 5 (24): [10.1016/0960-894X(95)00538-5] |
Source
Source(1):