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ID: ALA1090360
Max Phase: Preclinical
Molecular Formula: C33H29N7O2S
Molecular Weight: 587.71
Molecule Type: Small molecule
Associated Items:
ID: ALA1090360
Max Phase: Preclinical
Molecular Formula: C33H29N7O2S
Molecular Weight: 587.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
Standard InChI: InChI=1S/C33H29N7O2S/c41-29(20-23-6-2-1-3-7-23)35-25-9-4-8-24(21-25)30-31(40-16-19-43-33(40)38-30)28-12-13-34-32(37-28)36-26-10-5-11-27(22-26)39-14-17-42-18-15-39/h1-13,16,19,21-22H,14-15,17-18,20H2,(H,35,41)(H,34,36,37)
Standard InChI Key: XKZQZMSAWVDRSP-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 587.71 | Molecular Weight (Monoisotopic): 587.2103 | AlogP: 6.28 | #Rotatable Bonds: 8 |
Polar Surface Area: 96.68 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 13.16 | CX Basic pKa: 2.67 | CX LogP: 5.94 | CX LogD: 5.94 |
Aromatic Rings: 6 | Heavy Atoms: 43 | QED Weighted: 0.22 | Np Likeness Score: -1.99 |
1. Fidanze SD, Erickson SA, Wang GT, Mantei R, Clark RF, Sorensen BK, Bamaung NY, Kovar P, Johnson EF, Swinger KK, Stewart KD, Zhang Q, Tucker LA, Pappano WN, Wilsbacher JL, Wang J, Sheppard GS, Bell RL, Davidsen SK, Hubbard RD.. (2010) Imidazo[2,1-b]thiazoles: multitargeted inhibitors of both the insulin-like growth factor receptor and members of the epidermal growth factor family of receptor tyrosine kinases., 20 (8): [PMID:20346655] [10.1016/j.bmcl.2010.03.015] |
2. PubChem BioAssay data set, |
3. Wells CI, Kapadia NR, Couñago RM, Drewry DH.. (2018) In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases., 9 (1): [PMID:30108900] [10.1039/C7MD00510E] |
Source(2):