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ID: ALA480965
Max Phase: Preclinical
Molecular Formula: C30H35ClN6O2
Molecular Weight: 547.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(N2CCC(N3CCCC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
Standard InChI: InChI=1S/C30H35ClN6O2/c1-19-15-23(37-13-8-22(9-14-37)36-11-2-3-12-36)17-25-28(19)35-29(34-25)27-24(7-10-32-30(27)39)33-18-26(38)20-5-4-6-21(31)16-20/h4-7,10,15-17,22,26,38H,2-3,8-9,11-14,18H2,1H3,(H,34,35)(H2,32,33,39)/t26-/m1/s1
Standard InChI Key: JKKIQRNCGVRLBH-AREMUKBSSA-N
Associated Targets(Human)
Insulin-like growth factor I receptor 8605 Activities
Cytochrome P450 3A4 53859 Activities
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Associated Targets(non-human)
Insulin-like growth factor 1 receptor 35 Activities
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Mus musculus 284745 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: 547.10 | Molecular Weight (Monoisotopic): 546.2510 | AlogP: 5.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.28 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.95 | CX Basic pKa: 9.63 | CX LogP: 2.94 | CX LogD: 0.95 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: -1.01 |
References
| 1. Zimmermann K, Wittman MD, Saulnier MG, Velaparthi U, Langley DR, Sang X, Frennesson D, Carboni J, Li A, Greer A, Gottardis M, Attar RM, Yang Z, Balimane P, Discenza LN, Vyas D.. (2008) Balancing oral exposure with Cyp3A4 inhibition in benzimidazole-based IGF-IR inhibitors., 18 (14): [PMID:18572407] [10.1016/j.bmcl.2008.05.104] |
Source
Source(1):