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ID: ALA4857737
Max Phase: Preclinical
Molecular Formula: C34H41N7O2
Molecular Weight: 579.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cc2)CC1
Standard InChI: InChI=1S/C34H41N7O2/c1-39-14-16-41(17-15-39)21-24-6-10-26(11-7-24)27-12-8-25(9-13-27)23-43-32-5-3-4-31(32)38-34(42)30-18-28(19-36-33(30)35)29-20-37-40(2)22-29/h6-13,18-20,22,31-32H,3-5,14-17,21,23H2,1-2H3,(H2,35,36)(H,38,42)/t31-,32-/m0/s1
Standard InChI Key: GTVWQFJFCAUNFY-ACHIHNKUSA-N
Associated Targets(Human)
Tyrosine-protein kinase receptor FLT3 13481 Activities
Tyrosine-protein kinase receptor UFO 3469 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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Associated Targets(non-human)
BaF3 4657 Activities
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MC-38 857 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 579.75 | Molecular Weight (Monoisotopic): 579.3322 | AlogP: 4.35 | #Rotatable Bonds: 9 |
| Polar Surface Area: 101.54 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.15 | CX LogP: 4.40 | CX LogD: 3.58 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.30 | Np Likeness Score: -0.98 |
References
| 1. McCoull W, Boyd S, Brown MR, Coen M, Collingwood O, Davies NL, Doherty A, Fairley G, Goldberg K, Hardaker E, He G, Hennessy EJ, Hopcroft P, Hodgson G, Jackson A, Jiang X, Karmokar A, Lainé AL, Lindsay N, Mao Y, Markandu R, McMurray L, McLean N, Mooney L, Musgrove H, Nissink JWM, Pflug A, Reddy VP, Rawlins PB, Rivers E, Schimpl M, Smith GF, Tentarelli S, Travers J, Troup RI, Walton J, Wang C, Wilkinson S, Williamson B, Winter-Holt J, Yang D, Zheng Y, Zhu Q, Smith PD.. (2021) Optimization of an Imidazo[1,2-a]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy., 64 (18.0): [PMID:34478292] [10.1021/acs.jmedchem.1c00920] |
Source
Source(1):