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ID: ALA105590
Max Phase: Preclinical
Molecular Formula: C29H28N4O7
Molecular Weight: 544.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)c4cccn4COC)ccc3nc2-1
Standard InChI: InChI=1S/C29H28N4O7/c1-3-29(37)21-13-24-25-18(14-33(24)27(35)20(21)15-40-28(29)36)11-17-12-19(6-7-22(17)31-25)39-10-8-30-26(34)23-5-4-9-32(23)16-38-2/h4-7,9,11-13,37H,3,8,10,14-16H2,1-2H3,(H,30,34)
Standard InChI Key: XNMCNJAWTDBURN-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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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: 544.56 | Molecular Weight (Monoisotopic): 544.1958 | AlogP: 2.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 133.91 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 3.15 | CX LogP: 1.23 | CX LogD: 1.23 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.22 | Np Likeness Score: 0.11 |
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):